2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H41N3O4S — CID 4253980

About 2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4253980) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is 2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4253980
• Molecular Formula: C28H41N3O4S
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.28
• IUPAC Name: 2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C28H41N3O4S/c1-5-16-31(28(33)29-23-9-7-6-8-10-23)20-27(32)30(19-24-13-11-21(2)36-24)17-15-22-12-14-25(34-3)26(18-22)35-4/h11-14,18,23H,5-10,15-17,19-20H2,1-4H3,(H,29,33)
• InChIKey: GLKQMFKDZDTMQC-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 4253980) is 2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[cyclohexylcarbamoyl(propyl)amino]-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)NC1CCCCC1.

What is the InChIKey of 2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is GLKQMFKDZDTMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-5-16-31(28(33)29-23-9-7-6-8-10-23)20-27(32)30(19-24-13-11-21(2)36-24)17-15-22-12-14-25(34-3)26(18-22)35-4/h11-14,18,23H,5-10,15-17,19-20H2,1-4H3,(H,29,33).

What are the key properties of 2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 515.72 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4253980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).