2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H34ClN3O5S — CID 5038838

IUPAC2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C28H34ClN3O5S/c1-20-5-11-24(38-20)18-31(14-13-21-6-12-25(36-3)26(17-21)37-4)27(33)19-32(15-16-35-2)28(34)30-23-9-7-22(29)8-10-23/h5-12,17H,13-16,18-19H2,1-4H3,(H,30,34)
InChIKeyDBWQZNZQRXFHLU-UHFFFAOYSA-N
MW560.12 g/mol
LogP5.48
Rot. Bonds13

About 2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5038838) has the molecular formula C28H34ClN3O5S and a molecular weight of 560.12 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID5038838
Molecular FormulaC28H34ClN3O5S
Molecular Weight560.12 g/mol
Exact Mass559.19
IUPAC Name2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C28H34ClN3O5S/c1-20-5-11-24(38-20)18-31(14-13-21-6-12-25(36-3)26(17-21)37-4)27(33)19-32(15-16-35-2)28(34)30-23-9-7-22(29)8-10-23/h5-12,17H,13-16,18-19H2,1-4H3,(H,30,34)
InChIKeyDBWQZNZQRXFHLU-UHFFFAOYSA-N
XLogP5.48
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.12
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4529116
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-propylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3958735
2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3895102
2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3510314
ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
CID 3375521
2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3889916
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide
CID 4308639
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4277311
2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4656217
2-[(3-chlorophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 98422045
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[oxolan-2-ylmethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide
CID 4319735
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3404757

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 5038838) is 2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is DBWQZNZQRXFHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O5S/c1-20-5-11-24(38-20)18-31(14-13-21-6-12-25(36-3)26(17-21)37-4)27(33)19-32(15-16-35-2)28(34)30-23-9-7-22(29)8-10-23/h5-12,17H,13-16,18-19H2,1-4H3,(H,30,34).
What are the key properties of 2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 560.12 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5038838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).