1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H19FN6OS — CID 95896480

About 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 95896480) has the molecular formula C17H19FN6OS and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 95896480
• Molecular Formula: C17H19FN6OS
• Molecular Weight: 374.45 g/mol
• Exact Mass: 374.13
• IUPAC Name: 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: Cc1nc(SCC(=O)N2CCCC[C@H]2c2nc3ccc(F)cc3[nH]2)n[nH]1
• InChI: InChI=1S/C17H19FN6OS/c1-10-19-17(23-22-10)26-9-15(25)24-7-3-2-4-14(24)16-20-12-6-5-11(18)8-13(12)21-16/h5-6,8,14H,2-4,7,9H2,1H3,(H,20,21)(H,19,22,23)/t14-/m0/s1
• InChIKey: CTYFEKMTIHUMAL-AWEZNQCLSA-N
• XLogP: 2.97
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.45
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 95896480) is 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)N2CCCC[C@H]2c2nc3ccc(F)cc3[nH]2)n[nH]1.

What is the InChIKey of 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is CTYFEKMTIHUMAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19FN6OS/c1-10-19-17(23-22-10)26-9-15(25)24-7-3-2-4-14(24)16-20-12-6-5-11(18)8-13(12)21-16/h5-6,8,14H,2-4,7,9H2,1H3,(H,20,21)(H,19,22,23)/t14-/m0/s1.

What are the key properties of 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 374.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 95896480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).