N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide

C27H29ClN2O4S — CID 25448951

IUPACN-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2ccccc2Cl)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1OC
InChIInChI=1S/C27H29ClN2O4S/c1-33-22-14-13-18(16-23(22)34-2)27(32)30(17-19-8-3-6-11-21(19)28)25(24-12-7-15-35-24)26(31)29-20-9-4-5-10-20/h3,6-8,11-16,20,25H,4-5,9-10,17H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyCWJRBJLKIKDFIZ-VWLOTQADSA-N
MW513.06 g/mol
LogP5.86
Rot. Bonds9

About N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide

N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide (PubChem CID 25448951) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide
PubChem CID25448951
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2ccccc2Cl)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1OC
InChIInChI=1S/C27H29ClN2O4S/c1-33-22-14-13-18(16-23(22)34-2)27(32)30(17-19-8-3-6-11-21(19)28)25(24-12-7-15-35-24)26(31)29-20-9-4-5-10-20/h3,6-8,11-16,20,25H,4-5,9-10,17H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyCWJRBJLKIKDFIZ-VWLOTQADSA-N
XLogP5.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-3,4-dimethoxybenzamide
CID 25445999
(2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide
CID 98088377
(2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 98088609
N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]thiophene-2-carboxamide
CID 3202367
N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,4-dimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 25447501
2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide
CID 3180400
N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3,4-dimethoxybenzamide
CID 25447123
N-cyclopentyl-2-(3,4-dimethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-phenylacetamide
CID 3202943
(2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 98097598
N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-3,4-dimethoxybenzamide
CID 649047
(2R)-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594011
2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177166

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide (CID 25448951) is N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N(Cc2ccccc2Cl)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1OC.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide?
The InChIKey is CWJRBJLKIKDFIZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-33-22-14-13-18(16-23(22)34-2)27(32)30(17-19-8-3-6-11-21(19)28)25(24-12-7-15-35-24)26(31)29-20-9-4-5-10-20/h3,6-8,11-16,20,25H,4-5,9-10,17H2,1-2H3,(H,29,31)/t25-/m0/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide?
N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide has a molecular weight of 513.06 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 25448951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).