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

C32H28F3N5O2S — CID 146555666

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146555666) has the molecular formula C32H28F3N5O2S and a molecular weight of 603.67 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146555666
• Molecular Formula: C32H28F3N5O2S
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.19
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4cc(-c5cccnc5)nc5sccc45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H28F3N5O2S/c1-39-11-13-40(14-12-39)20-23-8-7-21(16-27(23)32(33,34)35)30(41)37-24-5-2-6-25(17-24)42-29-18-28(22-4-3-10-36-19-22)38-31-26(29)9-15-43-31/h2-10,15-19H,11-14,20H2,1H3,(H,37,41)
• InChIKey: CFBCGXMXVGKRCY-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (CID 146555666) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4cc(-c5cccnc5)nc5sccc45)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is CFBCGXMXVGKRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O2S/c1-39-11-13-40(14-12-39)20-23-8-7-21(16-27(23)32(33,34)35)30(41)37-24-5-2-6-25(17-24)42-29-18-28(22-4-3-10-36-19-22)38-31-26(29)9-15-43-31/h2-10,15-19H,11-14,20H2,1H3,(H,37,41).

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 603.67 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146555666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).