N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide

C25H27ClN2O2S — CID 93114134

About N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide (PubChem CID 93114134) has the molecular formula C25H27ClN2O2S and a molecular weight of 455.02 g/mol. Its IUPAC name is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide
• PubChem CID: 93114134
• Molecular Formula: C25H27ClN2O2S
• Molecular Weight: 455.02 g/mol
• Exact Mass: 454.15
• IUPAC Name: N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide
• SMILES: CC[C@H](C)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C25H27ClN2O2S/c1-3-19(2)28(25(30)21-11-7-12-22(26)15-21)18-24(29)27(17-23-13-8-14-31-23)16-20-9-5-4-6-10-20/h4-15,19H,3,16-18H2,1-2H3/t19-/m0/s1
• InChIKey: SZEUQGLFWJTMAF-IBGZPJMESA-N
• XLogP: 5.87
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.02
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide?

The IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide (CID 93114134) is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide.

What is the SMILES notation for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide?

The canonical SMILES for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide is CC[C@H](C)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1cccc(Cl)c1.

What is the InChIKey of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide?

The InChIKey is SZEUQGLFWJTMAF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27ClN2O2S/c1-3-19(2)28(25(30)21-11-7-12-22(26)15-21)18-24(29)27(17-23-13-8-14-31-23)16-20-9-5-4-6-10-20/h4-15,19H,3,16-18H2,1-2H3/t19-/m0/s1.

What are the key properties of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide?

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide has a molecular weight of 455.02 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide is sourced from PubChem (CID 93114134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).