![3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one structure](/static/products/4503/450346-85-7.webp)
3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one
TL;DR: 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one (CAS 450346-85-7) is a chemical compound with molecular formula C18H23N5OS2 and molecular weight 389.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(4-benzylpiperazin-1-yl)methyl]-2-sulfanylidene-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
Also Known As: 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one, F0544-0152, 3-[(4-benzylpiperazin-1-yl)methyl]-2-sulfanylidene-2H,3H,5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one, 3-[(4-benzylpiperazin-1-yl)methyl]-2-sulfanylidene-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one, 3-[(4-benzylpiperazin-1-yl)methyl]-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(SH)-one
| Molecular Formula | C18H23N5OS2 |
|---|---|
| Molecular Weight | 389.13 g/mol |
| LogP | 1.9888 |
| Topological Polar Surface Area | 42.39 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 389.1344 |
| Heavy Atoms | 26 |
| Complexity | 702.79285 |
Chemical Identifiers
| CAS Number | 450346-85-7 |
|---|---|
| SMILES | C1CC(=O)N=C2N(C1)N(C(=S)S2)CN3CCN(CC3)CC4=CC=CC=C4 |
Product Overview
3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one (CAS 450346-85-7), with molecular formula C18H23N5OS2 and molecular weight 389.13 g/mol. IUPAC: 3-[(4-benzylpiperazin-1-yl)methyl]-2-sulfanylidene-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.
Chemical Property Profile of 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one
Property Insights of 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one
The XLogP value of 1.9888 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one. With a topological polar surface area (TPSA) of 42.39 Ų, 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one?
The CAS number of 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one is 450346-85-7.
What is the molecular formula of 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one?
The molecular formula of 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one is C18H23N5OS2.
What is the molecular weight of 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one?
The molecular weight of 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one is 389.13 g/mol.
Where can I buy 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one?
You can request a quote for 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one?
Yes, KEHONG BIO provides custom synthesis services for 3-((4-benzylpiperazin-1-yl)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.