2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole

C29H26N6S — CID 136509590

About 2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole

2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole (PubChem CID 136509590) has the molecular formula C29H26N6S and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole
• PubChem CID: 136509590
• Molecular Formula: C29H26N6S
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.19
• IUPAC Name: 2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole
• SMILES: c1cc(-c2ccsc2)c2nc(-c3n[nH]c4ccc(-c5cncc(CN6CCCCC6)c5)cc34)[nH]c2c1
• InChI: InChI=1S/C29H26N6S/c1-2-10-35(11-3-1)17-19-13-22(16-30-15-19)20-7-8-25-24(14-20)28(34-33-25)29-31-26-6-4-5-23(27(26)32-29)21-9-12-36-18-21/h4-9,12-16,18H,1-3,10-11,17H2,(H,31,32)(H,33,34)
• InChIKey: SZKNQJOPDVZGNN-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole?

The IUPAC name of 2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole (CID 136509590) is 2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole.

What is the SMILES notation for 2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole?

The canonical SMILES for 2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole is c1cc(-c2ccsc2)c2nc(-c3n[nH]c4ccc(-c5cncc(CN6CCCCC6)c5)cc34)[nH]c2c1.

What is the InChIKey of 2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole?

The InChIKey is SZKNQJOPDVZGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6S/c1-2-10-35(11-3-1)17-19-13-22(16-30-15-19)20-7-8-25-24(14-20)28(34-33-25)29-31-26-6-4-5-23(27(26)32-29)21-9-12-36-18-21/h4-9,12-16,18H,1-3,10-11,17H2,(H,31,32)(H,33,34).

What are the key properties of 2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole?

2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole has a molecular weight of 490.64 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole is sourced from PubChem (CID 136509590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).