N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide

C28H31BrN2O2S — CID 3260131

About N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide (PubChem CID 3260131) has the molecular formula C28H31BrN2O2S and a molecular weight of 539.54 g/mol. Its IUPAC name is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide
• PubChem CID: 3260131
• Molecular Formula: C28H31BrN2O2S
• Molecular Weight: 539.54 g/mol
• Exact Mass: 538.13
• IUPAC Name: N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide
• SMILES: Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)c1cccc(Br)c1)C1CCCCC1
• InChI: InChI=1S/C28H31BrN2O2S/c1-21-15-16-34-26(21)19-30(18-22-9-4-2-5-10-22)27(32)20-31(25-13-6-3-7-14-25)28(33)23-11-8-12-24(29)17-23/h2,4-5,8-12,15-17,25H,3,6-7,13-14,18-20H2,1H3
• InChIKey: KLOAMKKSUCLZGY-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide?

The IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide (CID 3260131) is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide.

What is the SMILES notation for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide?

The canonical SMILES for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide is Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)c1cccc(Br)c1)C1CCCCC1.

What is the InChIKey of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide?

The InChIKey is KLOAMKKSUCLZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O2S/c1-21-15-16-34-26(21)19-30(18-22-9-4-2-5-10-22)27(32)20-31(25-13-6-3-7-14-25)28(33)23-11-8-12-24(29)17-23/h2,4-5,8-12,15-17,25H,3,6-7,13-14,18-20H2,1H3.

What are the key properties of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide?

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide has a molecular weight of 539.54 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide is sourced from PubChem (CID 3260131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).