2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H41N3O5S — CID 3430924

About 2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3430924) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is 2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3430924
• Molecular Formula: C28H41N3O5S
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.28
• IUPAC Name: 2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC2CCCO2)C(=O)NC(C)(C)C)cc1OC
• InChI: InChI=1S/C28H41N3O5S/c1-20-9-11-23(37-20)18-30(14-13-21-10-12-24(34-5)25(16-21)35-6)26(32)19-31(17-22-8-7-15-36-22)27(33)29-28(2,3)4/h9-12,16,22H,7-8,13-15,17-19H2,1-6H3,(H,29,33)
• InChIKey: WDDXDFLNEGPMFB-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3430924) is 2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC2CCCO2)C(=O)NC(C)(C)C)cc1OC.

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

The InChIKey is WDDXDFLNEGPMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-20-9-11-23(37-20)18-30(14-13-21-10-12-24(34-5)25(16-21)35-6)26(32)19-31(17-22-8-7-15-36-22)27(33)29-28(2,3)4/h9-12,16,22H,7-8,13-15,17-19H2,1-6H3,(H,29,33).

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

2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 531.72 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3430924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).