4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen

C31H34N6O2S — CID 159034213

About 4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen

4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen (PubChem CID 159034213) has the molecular formula C31H34N6O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is 4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen
• PubChem CID: 159034213
• Molecular Formula: C31H34N6O2S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.25
• IUPAC Name: 4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen
• SMILES: Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NC5CCN(C)CC5)c4)ccc3n2C)cc1-c1cccs1.[H][H]
• InChI: InChI=1S/C31H32N6O2S.H2/c1-20-6-7-22(17-25(20)29-5-4-16-40-29)34-31-35-26-18-23(8-9-28(26)37(31)3)39-24-10-13-32-27(19-24)30(38)33-21-11-14-36(2)15-12-21;/h4-10,13,16-19,21H,11-12,14-15H2,1-3H3,(H,33,38)(H,34,35);1H
• InChIKey: JVGHAKBDMULSQT-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen?

The IUPAC name of 4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen (CID 159034213) is 4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for 4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen?

The canonical SMILES for 4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen is Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NC5CCN(C)CC5)c4)ccc3n2C)cc1-c1cccs1.[H][H].

What is the InChIKey of 4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen?

The InChIKey is JVGHAKBDMULSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2S.H2/c1-20-6-7-22(17-25(20)29-5-4-16-40-29)34-31-35-26-18-23(8-9-28(26)37(31)3)39-24-10-13-32-27(19-24)30(38)33-21-11-14-36(2)15-12-21;/h4-10,13,16-19,21H,11-12,14-15H2,1-3H3,(H,33,38)(H,34,35);1H.

What are the key properties of 4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen?

4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen has a molecular weight of 554.72 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 159034213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).