N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide

C26H29ClN2O2S — CID 1059575

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide (PubChem CID 1059575) has the molecular formula C26H29ClN2O2S and a molecular weight of 469.05 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide
• PubChem CID: 1059575
• Molecular Formula: C26H29ClN2O2S
• Molecular Weight: 469.05 g/mol
• Exact Mass: 468.16
• IUPAC Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide
• SMILES: Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)c2cccc(Cl)c2)C(C)(C)C)s1
• InChI: InChI=1S/C26H29ClN2O2S/c1-19-13-14-23(32-19)17-28(16-20-9-6-5-7-10-20)24(30)18-29(26(2,3)4)25(31)21-11-8-12-22(27)15-21/h5-15H,16-18H2,1-4H3
• InChIKey: PFYWRVMQUCCOFE-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.05
LogP ≤ 5	6.18
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-tert-butyl-3-chlorobenzamide?

The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide (CID 1059575) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide.

What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide?

The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)c2cccc(Cl)c2)C(C)(C)C)s1.

What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide?

The InChIKey is PFYWRVMQUCCOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2S/c1-19-13-14-23(32-19)17-28(16-20-9-6-5-7-10-20)24(30)18-29(26(2,3)4)25(31)21-11-8-12-22(27)15-21/h5-15H,16-18H2,1-4H3.

What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide?

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide has a molecular weight of 469.05 g/mol, XLogP of 6.18, 7 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-tert-butyl-3-chlorobenzamide is sourced from PubChem (CID 1059575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).