2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C31H38BrN3O4S — CID 3505756

About 2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3505756) has the molecular formula C31H38BrN3O4S and a molecular weight of 628.63 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3505756
• Molecular Formula: C31H38BrN3O4S
• Molecular Weight: 628.63 g/mol
• Exact Mass: 627.18
• IUPAC Name: 2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)Nc2ccccc2Br)C2CCCCC2)cc1OC
• InChI: InChI=1S/C31H38BrN3O4S/c1-22-13-15-25(40-22)20-34(18-17-23-14-16-28(38-2)29(19-23)39-3)30(36)21-35(24-9-5-4-6-10-24)31(37)33-27-12-8-7-11-26(27)32/h7-8,11-16,19,24H,4-6,9-10,17-18,20-21H2,1-3H3,(H,33,37)
• InChIKey: IEGOJKRPFUDIFM-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3505756) is 2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)Nc2ccccc2Br)C2CCCCC2)cc1OC.

What is the InChIKey of 2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is IEGOJKRPFUDIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O4S/c1-22-13-15-25(40-22)20-34(18-17-23-14-16-28(38-2)29(19-23)39-3)30(36)21-35(24-9-5-4-6-10-24)31(37)33-27-12-8-7-11-26(27)32/h7-8,11-16,19,24H,4-6,9-10,17-18,20-21H2,1-3H3,(H,33,37).

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

2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 628.63 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3505756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).