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

C28H34ClN3O4S — CID 3895102

IUPAC2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C28H34ClN3O4S/c1-5-14-32(28(34)30-23-8-6-7-22(29)17-23)19-27(33)31(18-24-11-9-20(2)37-24)15-13-21-10-12-25(35-3)26(16-21)36-4/h6-12,16-17H,5,13-15,18-19H2,1-4H3,(H,30,34)
InChIKeyPGTYOLIGVAWSMQ-UHFFFAOYSA-N
MW544.12 g/mol
LogP6.24
Rot. Bonds12

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

2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3895102) has the molecular formula C28H34ClN3O4S and a molecular weight of 544.12 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID3895102
Molecular FormulaC28H34ClN3O4S
Molecular Weight544.12 g/mol
Exact Mass543.20
IUPAC Name2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C28H34ClN3O4S/c1-5-14-32(28(34)30-23-8-6-7-22(29)17-23)19-27(33)31(18-24-11-9-20(2)37-24)15-13-21-10-12-25(35-3)26(16-21)36-4/h6-12,16-17H,5,13-15,18-19H2,1-4H3,(H,30,34)
InChIKeyPGTYOLIGVAWSMQ-UHFFFAOYSA-N
XLogP6.24
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.12
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-propylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3958735
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
2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5038838
2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4529116
2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5224406
2-[benzylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4552679
ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
CID 3375521
2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4253980
2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5126592
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3404757
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 42777615
N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4301120

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3895102) is 2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is PGTYOLIGVAWSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O4S/c1-5-14-32(28(34)30-23-8-6-7-22(29)17-23)19-27(33)31(18-24-11-9-20(2)37-24)15-13-21-10-12-25(35-3)26(16-21)36-4/h6-12,16-17H,5,13-15,18-19H2,1-4H3,(H,30,34).
What are the key properties of 2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 544.12 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3895102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).