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

C28H33N3O4S — CID 4575174

IUPAC2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)Nc2cccc(C)c2)C2CC2)cc1OC
InChIInChI=1S/C28H33N3O4S/c1-20-6-4-7-22(16-20)29-28(33)31(23-10-11-23)19-27(32)30(18-24-8-5-15-36-24)14-13-21-9-12-25(34-2)26(17-21)35-3/h4-9,12,15-17,23H,10-11,13-14,18-19H2,1-3H3,(H,29,33)
InChIKeyUMNLXMVFWRXJBY-UHFFFAOYSA-N
MW507.66 g/mol
LogP5.34
Rot. Bonds11

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

2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4575174) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4575174
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)Nc2cccc(C)c2)C2CC2)cc1OC
InChIInChI=1S/C28H33N3O4S/c1-20-6-4-7-22(16-20)29-28(33)31(23-10-11-23)19-27(32)30(18-24-8-5-15-36-24)14-13-21-9-12-25(34-2)26(17-21)35-3/h4-9,12,15-17,23H,10-11,13-14,18-19H2,1-3H3,(H,29,33)
InChIKeyUMNLXMVFWRXJBY-UHFFFAOYSA-N
XLogP5.34
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4553266
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]propanamide
CID 3505750
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]cyclopropanecarboxamide
CID 4032294
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-methylpropanamide
CID 4308638
3-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 4535647
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-diphenylacetamide
CID 3574890
2-[(3-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5225446
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4664023
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
CID 42704940
2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5224406

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 4575174) is 2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)Nc2cccc(C)c2)C2CC2)cc1OC.
What is the InChIKey of 2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is UMNLXMVFWRXJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-20-6-4-7-22(16-20)29-28(33)31(23-10-11-23)19-27(32)30(18-24-8-5-15-36-24)14-13-21-9-12-25(34-2)26(17-21)35-3/h4-9,12,15-17,23H,10-11,13-14,18-19H2,1-3H3,(H,29,33).
What are the key properties of 2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 507.66 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4575174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).