4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide

C34H32F3N5OS — CID 146581324

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146581324) has the molecular formula C34H32F3N5OS and a molecular weight of 615.73 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146581324
• Molecular Formula: C34H32F3N5OS
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.23
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Cc1cc(-c2ccncc2)nc2sccc12
• InChI: InChI=1S/C34H32F3N5OS/c1-22-3-6-28(18-26(22)17-27-20-31(23-7-10-38-11-8-23)40-33-29(27)9-16-44-33)39-32(43)24-4-5-25(30(19-24)34(35,36)37)21-42-14-12-41(2)13-15-42/h3-11,16,18-20H,12-15,17,21H2,1-2H3,(H,39,43)
• InChIKey: VABAZVBCYVFONS-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide (CID 146581324) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Cc1cc(-c2ccncc2)nc2sccc12.

What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is VABAZVBCYVFONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N5OS/c1-22-3-6-28(18-26(22)17-27-20-31(23-7-10-38-11-8-23)40-33-29(27)9-16-44-33)39-32(43)24-4-5-25(30(19-24)34(35,36)37)21-42-14-12-41(2)13-15-42/h3-11,16,18-20H,12-15,17,21H2,1-2H3,(H,39,43).

What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 615.73 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146581324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).