4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid

C31H34N4O2S — CID 23023872

IUPAC4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C2CCCCC2)cc1)c1ccc(-c2csc(N(C)Cc3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C31H34N4O2S/c1-34(19-22-8-12-25(13-9-22)24-6-4-3-5-7-24)29-17-16-27(18-32-29)28-21-38-31(33-28)35(2)20-23-10-14-26(15-11-23)30(36)37/h8-18,21,24H,3-7,19-20H2,1-2H3,(H,36,37)
InChIKeyMIHQKHOCJQRHFY-UHFFFAOYSA-N
MW526.71 g/mol
LogP7.22
Rot. Bonds9

About 4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid

4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid (PubChem CID 23023872) has the molecular formula C31H34N4O2S and a molecular weight of 526.71 g/mol. Its IUPAC name is 4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
PubChem CID23023872
Molecular FormulaC31H34N4O2S
Molecular Weight526.71 g/mol
Exact Mass526.24
IUPAC Name4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C2CCCCC2)cc1)c1ccc(-c2csc(N(C)Cc3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C31H34N4O2S/c1-34(19-22-8-12-25(13-9-22)24-6-4-3-5-7-24)29-17-16-27(18-32-29)28-21-38-31(33-28)35(2)20-23-10-14-26(15-11-23)30(36)37/h8-18,21,24H,3-7,19-20H2,1-2H3,(H,36,37)
InChIKeyMIHQKHOCJQRHFY-UHFFFAOYSA-N
XLogP7.22
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70977529
5-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70977668
5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70977679
(R)-5-hydroxy-5-(5-(4-methyl-6-((4-(trifluoromethyl)pyridin-2-yl)amino)pyridin-2-yl)thiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 70977851
5-Amino-5-(5-(4-methyl-6-((4-(trifluoromethyl)pyridine-2-yl)amino)pyridine-2-yl)thiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 70977910
5-Hydroxy-5-[5-(4-methyl-6-{[4-(trifluoromethyl)pyridin-2-yl]amino}pyridin-2-yl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 70977986
5-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70978003
5-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70978051
5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70978079
5-hydroxy-5-[5-[4-methyl-6-[(4-thiophen-3-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70978268
5-[5-[6-[(4-cyclobutyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70978451
5-hydroxy-5-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 71002235

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid (CID 23023872) is 4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid is CN(Cc1ccc(C2CCCCC2)cc1)c1ccc(-c2csc(N(C)Cc3ccc(C(=O)O)cc3)n2)cn1.
What is the InChIKey of 4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid?
The InChIKey is MIHQKHOCJQRHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2S/c1-34(19-22-8-12-25(13-9-22)24-6-4-3-5-7-24)29-17-16-27(18-32-29)28-21-38-31(33-28)35(2)20-23-10-14-26(15-11-23)30(36)37/h8-18,21,24H,3-7,19-20H2,1-2H3,(H,36,37).
What are the key properties of 4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid?
4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid has a molecular weight of 526.71 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 23023872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).