N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

C31H40N4OS — CID 167225949

About N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 167225949) has the molecular formula C31H40N4OS and a molecular weight of 516.76 g/mol. Its IUPAC name is N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 167225949
• Molecular Formula: C31H40N4OS
• Molecular Weight: 516.76 g/mol
• Exact Mass: 516.29
• IUPAC Name: N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
• SMILES: Cc1ccc(N2CCN(C)CC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CNC3CCCC3)s2)c1
• InChI: InChI=1S/C31H40N4OS/c1-22-11-12-27(35-17-15-34(3)16-18-35)20-29(22)31(36)33-23(2)24-7-6-8-25(19-24)30-14-13-28(37-30)21-32-26-9-4-5-10-26/h6-8,11-14,19-20,23,26,32H,4-5,9-10,15-18,21H2,1-3H3,(H,33,36)
• InChIKey: JNGCGMCALSOCBH-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.76
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (CID 167225949) is N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is Cc1ccc(N2CCN(C)CC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CNC3CCCC3)s2)c1.

What is the InChIKey of N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is JNGCGMCALSOCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4OS/c1-22-11-12-27(35-17-15-34(3)16-18-35)20-29(22)31(36)33-23(2)24-7-6-8-25(19-24)30-14-13-28(37-30)21-32-26-9-4-5-10-26/h6-8,11-14,19-20,23,26,32H,4-5,9-10,15-18,21H2,1-3H3,(H,33,36).

What are the key properties of N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 516.76 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 167225949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).