N-(4-isothiocyanatophenethyl)spiperone
TL;DR: N-(4-isothiocyanatophenethyl)spiperone (CAS 135261-88-0) is a chemical compound with molecular formula C32H33FN4O2S and molecular weight 556.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Also Known As: NIPS, NIPS HCL, Lopac-N-140, Lopac0_000870, N-(4-Isothiocyanatophenethyl)spiperone
| Molecular Formula | C32H33FN4O2S |
|---|---|
| Molecular Weight | 556.23 g/mol |
| LogP | 7.0 |
| Topological Polar Surface Area | 88.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 10 |
| Exact Mass | 556.23083 |
| Heavy Atoms | 40 |
| Complexity | 897.0 |
Chemical Identifiers
| CAS Number | 135261-88-0 |
|---|---|
| SMILES | C1CN(CCC12C(=O)N(CN2C3=CC=CC=C3)CCC4=CC=C(C=C4)N=C=S)CCCC(=O)C5=CC=C(C=C5)F |
| InChIKey | UWMHXIDTSXFMCR-UHFFFAOYSA-N |
Product Overview
N-(4-isothiocyanatophenethyl)spiperone (CAS 135261-88-0), with molecular formula C32H33FN4O2S and molecular weight 556.23 g/mol. IUPAC: 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
Chemical Property Profile of N-(4-isothiocyanatophenethyl)spiperone
Property Insights of N-(4-isothiocyanatophenethyl)spiperone
The XLogP value of 7.0 indicates that N-(4-isothiocyanatophenethyl)spiperone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.3 Ų falls within the moderate polarity range, balancing permeability and solubility for N-(4-isothiocyanatophenethyl)spiperone. Following Lipinski's Rule of Five, N-(4-isothiocyanatophenethyl)spiperone has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of N-(4-isothiocyanatophenethyl)spiperone?
The CAS number of N-(4-isothiocyanatophenethyl)spiperone is 135261-88-0.
What is the molecular formula of N-(4-isothiocyanatophenethyl)spiperone?
The molecular formula of N-(4-isothiocyanatophenethyl)spiperone is C32H33FN4O2S.
What is the molecular weight of N-(4-isothiocyanatophenethyl)spiperone?
The molecular weight of N-(4-isothiocyanatophenethyl)spiperone is 556.23 g/mol.
Where can I buy N-(4-isothiocyanatophenethyl)spiperone?
You can request a quote for N-(4-isothiocyanatophenethyl)spiperone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-(4-isothiocyanatophenethyl)spiperone?
Yes, KEHONG BIO provides custom synthesis services for N-(4-isothiocyanatophenethyl)spiperone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.