N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide

C27H30N2O2S — CID 5172706

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide (PubChem CID 5172706) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide
• PubChem CID: 5172706
• Molecular Formula: C27H30N2O2S
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.20
• IUPAC Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide
• SMILES: CCc1ccc(C(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccc(C)s2)C2CC2)cc1
• InChI: InChI=1S/C27H30N2O2S/c1-3-21-10-12-23(13-11-21)27(31)29(24-14-15-24)19-26(30)28(17-22-7-5-4-6-8-22)18-25-16-9-20(2)32-25/h4-13,16,24H,3,14-15,17-19H2,1-2H3
• InChIKey: XLJCNVMHYPPIKF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide?

The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide (CID 5172706) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide.

What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide?

The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide is CCc1ccc(C(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccc(C)s2)C2CC2)cc1.

What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide?

The InChIKey is XLJCNVMHYPPIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-3-21-10-12-23(13-11-21)27(31)29(24-14-15-24)19-26(30)28(17-22-7-5-4-6-8-22)18-25-16-9-20(2)32-25/h4-13,16,24H,3,14-15,17-19H2,1-2H3.

What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide?

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide has a molecular weight of 446.62 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide is sourced from PubChem (CID 5172706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).