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

C33H34ClN3O4S — CID 43821171

IUPAC1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3nc(-c4ccc(Cl)cc4)cs3)C(=O)Cc3ccccc3)CCCCC2)c(OC)c1
InChIInChI=1S/C33H34ClN3O4S/c1-40-26-15-16-27(29(20-26)41-2)36-32(39)33(17-7-4-8-18-33)37(31(38)19-23-9-5-3-6-10-23)21-30-35-28(22-42-30)24-11-13-25(34)14-12-24/h3,5-6,9-16,20,22H,4,7-8,17-19,21H2,1-2H3,(H,36,39)
InChIKeyARIDUCXECXHTHO-UHFFFAOYSA-N
MW604.17 g/mol
LogP7.39
Rot. Bonds10

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

1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 43821171) has the molecular formula C33H34ClN3O4S and a molecular weight of 604.17 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
PubChem CID43821171
Molecular FormulaC33H34ClN3O4S
Molecular Weight604.17 g/mol
Exact Mass603.20
IUPAC Name1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3nc(-c4ccc(Cl)cc4)cs3)C(=O)Cc3ccccc3)CCCCC2)c(OC)c1
InChIInChI=1S/C33H34ClN3O4S/c1-40-26-15-16-27(29(20-26)41-2)36-32(39)33(17-7-4-8-18-33)37(31(38)19-23-9-5-3-6-10-23)21-30-35-28(22-42-30)24-11-13-25(34)14-12-24/h3,5-6,9-16,20,22H,4,7-8,17-19,21H2,1-2H3,(H,36,39)
InChIKeyARIDUCXECXHTHO-UHFFFAOYSA-N
XLogP7.39
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.17
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 43820867
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
N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide
CID 43820858
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
1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 43821016
N-(2,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821096
N-(2,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821188
1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 43821714
(2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 98456053
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
N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide
CID 43821731
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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide (CID 43821171) is 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3nc(-c4ccc(Cl)cc4)cs3)C(=O)Cc3ccccc3)CCCCC2)c(OC)c1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is ARIDUCXECXHTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O4S/c1-40-26-15-16-27(29(20-26)41-2)36-32(39)33(17-7-4-8-18-33)37(31(38)19-23-9-5-3-6-10-23)21-30-35-28(22-42-30)24-11-13-25(34)14-12-24/h3,5-6,9-16,20,22H,4,7-8,17-19,21H2,1-2H3,(H,36,39).
What are the key properties of 1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide?
1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 604.17 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 43821171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).