2-[cyclopropyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C27H30FN3O4S — CID 3620471

About 2-[cyclopropyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[cyclopropyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3620471) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[cyclopropyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3620471
• Molecular Formula: C27H30FN3O4S
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.19
• IUPAC Name: 2-[cyclopropyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: COc1cc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2sccc2C)C2CC2)cc(OC)c1
• InChI: InChI=1S/C27H30FN3O4S/c1-18-10-11-36-25(18)16-30(15-19-4-6-20(28)7-5-19)26(32)17-31(22-8-9-22)27(33)29-21-12-23(34-2)14-24(13-21)35-3/h4-7,10-14,22H,8-9,15-17H2,1-3H3,(H,29,33)
• InChIKey: YJQWDOSGRBCAMJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3620471) is 2-[cyclopropyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[cyclopropyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COc1cc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2sccc2C)C2CC2)cc(OC)c1.

What is the InChIKey of 2-[cyclopropyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is YJQWDOSGRBCAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-18-10-11-36-25(18)16-30(15-19-4-6-20(28)7-5-19)26(32)17-31(22-8-9-22)27(33)29-21-12-23(34-2)14-24(13-21)35-3/h4-7,10-14,22H,8-9,15-17H2,1-3H3,(H,29,33).

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

2-[cyclopropyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 511.62 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3620471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).