(3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide

C31H34N6O6S2 — CID 130469102

IUPAC(3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)[C@@H]1CCS(=O)(=O)N1c1cc(C#N)ccn1)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C31H34N6O6S2/c1-21-8-5-6-13-26(21)29(30(38)35-23-9-3-2-4-10-23)36(24-11-7-12-25(19-24)45(33,42)43)31(39)27-15-17-44(40,41)37(27)28-18-22(20-32)14-16-34-28/h5-8,11-14,16,18-19,23,27,29H,2-4,9-10,15,17H2,1H3,(H,35,38)(H2,33,42,43)/t27-,29?/m0/s1
InChIKeyXXYFCAFNXSKLRX-BVOOQYFDSA-N
MW650.78 g/mol
LogP3.04
Rot. Bonds8

About (3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide

(3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide (PubChem CID 130469102) has the molecular formula C31H34N6O6S2 and a molecular weight of 650.78 g/mol. Its IUPAC name is (3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide
PubChem CID130469102
Molecular FormulaC31H34N6O6S2
Molecular Weight650.78 g/mol
Exact Mass650.20
IUPAC Name(3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)[C@@H]1CCS(=O)(=O)N1c1cc(C#N)ccn1)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C31H34N6O6S2/c1-21-8-5-6-13-26(21)29(30(38)35-23-9-3-2-4-10-23)36(24-11-7-12-25(19-24)45(33,42)43)31(39)27-15-17-44(40,41)37(27)28-18-22(20-32)14-16-34-28/h5-8,11-14,16,18-19,23,27,29H,2-4,9-10,15,17H2,1H3,(H,35,38)(H2,33,42,43)/t27-,29?/m0/s1
InChIKeyXXYFCAFNXSKLRX-BVOOQYFDSA-N
XLogP3.04
TPSA183.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.78
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide?
The IUPAC name of (3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide (CID 130469102) is (3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for (3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for (3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide is Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)[C@@H]1CCS(=O)(=O)N1c1cc(C#N)ccn1)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of (3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide?
The InChIKey is XXYFCAFNXSKLRX-BVOOQYFDSA-N. The full InChI is InChI=1S/C31H34N6O6S2/c1-21-8-5-6-13-26(21)29(30(38)35-23-9-3-2-4-10-23)36(24-11-7-12-25(19-24)45(33,42)43)31(39)27-15-17-44(40,41)37(27)28-18-22(20-32)14-16-34-28/h5-8,11-14,16,18-19,23,27,29H,2-4,9-10,15,17H2,1H3,(H,35,38)(H2,33,42,43)/t27-,29?/m0/s1.
What are the key properties of (3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide?
(3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide has a molecular weight of 650.78 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-cyano-2-pyridinyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-1,1-dioxo-N-(3-sulfamoylphenyl)-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 130469102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).