2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C28H33N3O4S — CID 3583526

IUPAC2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)NCc2ccccc2)C2CC2)cc1OC
InChIInChI=1S/C28H33N3O4S/c1-34-25-13-10-21(17-26(25)35-2)14-15-30(19-24-9-6-16-36-24)27(32)20-31(23-11-12-23)28(33)29-18-22-7-4-3-5-8-22/h3-10,13,16-17,23H,11-12,14-15,18-20H2,1-2H3,(H,29,33)
InChIKeyPWZJYMQXTMQTEJ-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.71
Rot. Bonds12

About 2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3583526) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3583526
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)NCc2ccccc2)C2CC2)cc1OC
InChIInChI=1S/C28H33N3O4S/c1-34-25-13-10-21(17-26(25)35-2)14-15-30(19-24-9-6-16-36-24)27(32)20-31(23-11-12-23)28(33)29-18-22-7-4-3-5-8-22/h3-10,13,16-17,23H,11-12,14-15,18-20H2,1-2H3,(H,29,33)
InChIKeyPWZJYMQXTMQTEJ-UHFFFAOYSA-N
XLogP4.71
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide 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

2-[benzylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3933760
2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4029662
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]cyclopropanecarboxamide
CID 4032294
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]propanamide
CID 3505750
2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4011032
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-diphenylacetamide
CID 3574890
2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5243568
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methylpropanamide
CID 4308638
2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4575174
2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4553266
3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 4535647
3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 42665197

Frequently Asked Questions

What is the IUPAC name of 2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3583526) is 2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)NCc2ccccc2)C2CC2)cc1OC.
What is the InChIKey of 2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is PWZJYMQXTMQTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-34-25-13-10-21(17-26(25)35-2)14-15-30(19-24-9-6-16-36-24)27(32)20-31(23-11-12-23)28(33)29-18-22-7-4-3-5-8-22/h3-10,13,16-17,23H,11-12,14-15,18-20H2,1-2H3,(H,29,33).
What are the key properties of 2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 507.66 g/mol, XLogP of 4.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzylcarbamoyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3583526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).