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

C33H30F3N5OS — CID 146581440

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide (PubChem CID 146581440) has the molecular formula C33H30F3N5OS and a molecular weight of 601.70 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide
• PubChem CID: 146581440
• Molecular Formula: C33H30F3N5OS
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.21
• IUPAC Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cccc(Cc4cc(-c5ccncc5)nc5sccc45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C33H30F3N5OS/c1-40-12-14-41(15-13-40)21-25-5-6-27(20-29(25)33(34,35)36)38-31(42)24-4-2-3-22(17-24)18-26-19-30(23-7-10-37-11-8-23)39-32-28(26)9-16-43-32/h2-11,16-17,19-20H,12-15,18,21H2,1H3,(H,38,42)
• InChIKey: SRFUQJYBRRTKBO-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide (CID 146581440) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide.

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

The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(Cc4cc(-c5ccncc5)nc5sccc45)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is SRFUQJYBRRTKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N5OS/c1-40-12-14-41(15-13-40)21-25-5-6-27(20-29(25)33(34,35)36)38-31(42)24-4-2-3-22(17-24)18-26-19-30(23-7-10-37-11-8-23)39-32-28(26)9-16-43-32/h2-11,16-17,19-20H,12-15,18,21H2,1H3,(H,38,42).

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide has a molecular weight of 601.70 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide is sourced from PubChem (CID 146581440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).