(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide

C22H28N6O2 — CID 97264201

About (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide

(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 97264201) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
• PubChem CID: 97264201
• Molecular Formula: C22H28N6O2
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.23
• IUPAC Name: (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
• SMILES: COc1ccc(N2CCC[C@H](C(=O)N[C@@H](c3nc4ccccc4[nH]3)C(C)C)C2)nn1
• InChI: InChI=1S/C22H28N6O2/c1-14(2)20(21-23-16-8-4-5-9-17(16)24-21)25-22(29)15-7-6-12-28(13-15)18-10-11-19(30-3)27-26-18/h4-5,8-11,14-15,20H,6-7,12-13H2,1-3H3,(H,23,24)(H,25,29)/t15-,20+/m0/s1
• InChIKey: NBSNZJQGUVUOAS-MGPUTAFESA-N
• XLogP: 3.09
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide (CID 97264201) is (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide is COc1ccc(N2CCC[C@H](C(=O)N[C@@H](c3nc4ccccc4[nH]3)C(C)C)C2)nn1.

What is the InChIKey of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide?

The InChIKey is NBSNZJQGUVUOAS-MGPUTAFESA-N. The full InChI is InChI=1S/C22H28N6O2/c1-14(2)20(21-23-16-8-4-5-9-17(16)24-21)25-22(29)15-7-6-12-28(13-15)18-10-11-19(30-3)27-26-18/h4-5,8-11,14-15,20H,6-7,12-13H2,1-3H3,(H,23,24)(H,25,29)/t15-,20+/m0/s1.

What are the key properties of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide?

(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 97264201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).