1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

C32H32ClN3O3S — CID 43820867

IUPAC1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3nc(-c4ccc(Cl)cc4)cs3)C(=O)Cc3ccccc3)CCCCC2)cc1
InChIInChI=1S/C32H32ClN3O3S/c1-39-27-16-14-26(15-17-27)34-31(38)32(18-6-3-7-19-32)36(30(37)20-23-8-4-2-5-9-23)21-29-35-28(22-40-29)24-10-12-25(33)13-11-24/h2,4-5,8-17,22H,3,6-7,18-21H2,1H3,(H,34,38)
InChIKeyRCGQAIBFHXUAJU-UHFFFAOYSA-N
MW574.15 g/mol
LogP7.39
Rot. Bonds9

About 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 43820867) has the molecular formula C32H32ClN3O3S and a molecular weight of 574.15 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID43820867
Molecular FormulaC32H32ClN3O3S
Molecular Weight574.15 g/mol
Exact Mass573.19
IUPAC Name1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3nc(-c4ccc(Cl)cc4)cs3)C(=O)Cc3ccccc3)CCCCC2)cc1
InChIInChI=1S/C32H32ClN3O3S/c1-39-27-16-14-26(15-17-27)34-31(38)32(18-6-3-7-19-32)36(30(37)20-23-8-4-2-5-9-23)21-29-35-28(22-40-29)24-10-12-25(33)13-11-24/h2,4-5,8-17,22H,3,6-7,18-21H2,1H3,(H,34,38)
InChIKeyRCGQAIBFHXUAJU-UHFFFAOYSA-N
XLogP7.39
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.15
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide
CID 43820858
1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 43821016
1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 43821171
1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 43819519
1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 43819868
1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 43820507
N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide
CID 43821695
N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide
CID 43820622
1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 5081546
2-(4-methoxyphenyl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 2978424
N-(2,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821096
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]butanamide
CID 43821323

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (CID 43820867) is 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3nc(-c4ccc(Cl)cc4)cs3)C(=O)Cc3ccccc3)CCCCC2)cc1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is RCGQAIBFHXUAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O3S/c1-39-27-16-14-26(15-17-27)34-31(38)32(18-6-3-7-19-32)36(30(37)20-23-8-4-2-5-9-23)21-29-35-28(22-40-29)24-10-12-25(33)13-11-24/h2,4-5,8-17,22H,3,6-7,18-21H2,1H3,(H,34,38).
What are the key properties of 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 574.15 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 43820867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).