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

C31H31N3O3S — CID 43820858

IUPACN-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3nc(-c4ccccc4)cs3)C(=O)Cc3ccccc3)CCCC2)cc1
InChIInChI=1S/C31H31N3O3S/c1-37-26-16-14-25(15-17-26)32-30(36)31(18-8-9-19-31)34(29(35)20-23-10-4-2-5-11-23)21-28-33-27(22-38-28)24-12-6-3-7-13-24/h2-7,10-17,22H,8-9,18-21H2,1H3,(H,32,36)
InChIKeyMCCFYIJDIFREGT-UHFFFAOYSA-N
MW525.67 g/mol
LogP6.34
Rot. Bonds9

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

N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide (PubChem CID 43820858) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide
PubChem CID43820858
Molecular FormulaC31H31N3O3S
Molecular Weight525.67 g/mol
Exact Mass525.21
IUPAC NameN-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3nc(-c4ccccc4)cs3)C(=O)Cc3ccccc3)CCCC2)cc1
InChIInChI=1S/C31H31N3O3S/c1-37-26-16-14-25(15-17-26)32-30(36)31(18-8-9-19-31)34(29(35)20-23-10-4-2-5-11-23)21-28-33-27(22-38-28)24-12-6-3-7-13-24/h2-7,10-17,22H,8-9,18-21H2,1H3,(H,32,36)
InChIKeyMCCFYIJDIFREGT-UHFFFAOYSA-N
XLogP6.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 43821171
1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 43821016
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-[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
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
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-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]butanamide
CID 43821323
N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide
CID 43821002
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide
CID 43821326
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

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide (CID 43820858) is N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3nc(-c4ccccc4)cs3)C(=O)Cc3ccccc3)CCCC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide?
The InChIKey is MCCFYIJDIFREGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-37-26-16-14-25(15-17-26)32-30(36)31(18-8-9-19-31)34(29(35)20-23-10-4-2-5-11-23)21-28-33-27(22-38-28)24-12-6-3-7-13-24/h2-7,10-17,22H,8-9,18-21H2,1H3,(H,32,36).
What are the key properties of N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide?
N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide has a molecular weight of 525.67 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 43820858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).