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

C32H31N5O2S — CID 153012727

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

N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (PubChem CID 153012727) has the molecular formula C32H31N5O2S and a molecular weight of 549.70 g/mol. Its IUPAC name is N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
• PubChem CID: 153012727
• Molecular Formula: C32H31N5O2S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.22
• IUPAC Name: N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
• SMILES: Cc1cc(NC(=O)c2cccc(Oc3cc(-c4ccncc4)nc4sccc34)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C32H31N5O2S/c1-22-18-26(7-6-25(22)21-37-15-13-36(2)14-16-37)34-31(38)24-4-3-5-27(19-24)39-30-20-29(23-8-11-33-12-9-23)35-32-28(30)10-17-40-32/h3-12,17-20H,13-16,21H2,1-2H3,(H,34,38)
• InChIKey: VAJHTGLHOGLCDX-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (CID 153012727) is N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide.

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

The canonical SMILES for N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is Cc1cc(NC(=O)c2cccc(Oc3cc(-c4ccncc4)nc4sccc34)c2)ccc1CN1CCN(C)CC1.

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

The InChIKey is VAJHTGLHOGLCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2S/c1-22-18-26(7-6-25(22)21-37-15-13-36(2)14-16-37)34-31(38)24-4-3-5-27(19-24)39-30-20-29(23-8-11-33-12-9-23)35-32-28(30)10-17-40-32/h3-12,17-20H,13-16,21H2,1-2H3,(H,34,38).

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

N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide has a molecular weight of 549.70 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is sourced from PubChem (CID 153012727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).