4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide

C35H46N8O5S2 — CID 89300506

About 4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide

4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide (PubChem CID 89300506) has the molecular formula C35H46N8O5S2 and a molecular weight of 722.94 g/mol. Its IUPAC name is 4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 89300506
• Molecular Formula: C35H46N8O5S2
• Molecular Weight: 722.94 g/mol
• Exact Mass: 722.30
• IUPAC Name: 4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide
• SMILES: O=C(NC(Cc1ccc2c(cnn2S(=O)(=O)CCS)c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C35H46N8O5S2/c44-33(40-16-10-27(11-17-40)39-14-4-1-5-15-39)30(23-25-8-9-31-26(22-25)24-36-43(31)50(47,48)21-20-49)38-34(45)41-18-12-28(13-19-41)42-32-7-3-2-6-29(32)37-35(42)46/h2-3,6-9,22,24,27-28,30,49H,1,4-5,10-21,23H2,(H,37,46)(H,38,45)
• InChIKey: OQPGJEVSKDSKFU-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 145.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.94
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide (CID 89300506) is 4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide is O=C(NC(Cc1ccc2c(cnn2S(=O)(=O)CCS)c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide?

The InChIKey is OQPGJEVSKDSKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8O5S2/c44-33(40-16-10-27(11-17-40)39-14-4-1-5-15-39)30(23-25-8-9-31-26(22-25)24-36-43(31)50(47,48)21-20-49)38-34(45)41-18-12-28(13-19-41)42-32-7-3-2-6-29(32)37-35(42)46/h2-3,6-9,22,24,27-28,30,49H,1,4-5,10-21,23H2,(H,37,46)(H,38,45).

What are the key properties of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide?

4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide has a molecular weight of 722.94 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-oxo-3H-benzimidazol-1-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-[1-(2-sulfanylethylsulfonyl)indazol-5-yl]propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 89300506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).