3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide

C27H29ClN2O4S — CID 4535647

IUPAC3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)c2cccc(Cl)c2)C2CC2)cc1OC
InChIInChI=1S/C27H29ClN2O4S/c1-33-24-11-8-19(15-25(24)34-2)12-13-29(17-23-7-4-14-35-23)26(31)18-30(22-9-10-22)27(32)20-5-3-6-21(28)16-20/h3-8,11,14-16,22H,9-10,12-13,17-18H2,1-2H3
InChIKeyQYHKOFBKDWKHAE-UHFFFAOYSA-N
MW513.06 g/mol
LogP5.29
Rot. Bonds11

About 3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide

3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide (PubChem CID 4535647) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is 3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
PubChem CID4535647
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC Name3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)c2cccc(Cl)c2)C2CC2)cc1OC
InChIInChI=1S/C27H29ClN2O4S/c1-33-24-11-8-19(15-25(24)34-2)12-13-29(17-23-7-4-14-35-23)26(31)18-30(22-9-10-22)27(32)20-5-3-6-21(28)16-20/h3-8,11,14-16,22H,9-10,12-13,17-18H2,1-2H3
InChIKeyQYHKOFBKDWKHAE-UHFFFAOYSA-N
XLogP5.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 42665197
2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4553266
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide
CID 3356481
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4555589
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]propanamide
CID 3505750
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]cyclopropanecarboxamide
CID 4032294
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-fluorobenzamide
CID 3682572
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methylpropanamide
CID 4308638
2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3583526
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-diphenylacetamide
CID 3574890
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-fluorobenzamide
CID 3356478
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxybenzamide
CID 3362120

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide (CID 4535647) is 3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)c2cccc(Cl)c2)C2CC2)cc1OC.
What is the InChIKey of 3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?
The InChIKey is QYHKOFBKDWKHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-33-24-11-8-19(15-25(24)34-2)12-13-29(17-23-7-4-14-35-23)26(31)18-30(22-9-10-22)27(32)20-5-3-6-21(28)16-20/h3-8,11,14-16,22H,9-10,12-13,17-18H2,1-2H3.
What are the key properties of 3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?
3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide has a molecular weight of 513.06 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4535647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).