1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

C21H25N5O — CID 95891885

About 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (PubChem CID 95891885) has the molecular formula C21H25N5O and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• PubChem CID: 95891885
• Molecular Formula: C21H25N5O
• Molecular Weight: 363.46 g/mol
• Exact Mass: 363.21
• IUPAC Name: 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• SMILES: CN(CC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1)Cc1ccncc1
• InChI: InChI=1S/C21H25N5O/c1-25(13-16-8-10-22-11-9-16)15-20(27)26-12-4-5-17(14-26)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-11,17H,4-5,12-15H2,1H3,(H,23,24)/t17-/m0/s1
• InChIKey: OPQZJDKBEHMOQW-KRWDZBQOSA-N
• XLogP: 2.80
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.46
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?

The IUPAC name of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (CID 95891885) is 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.

What is the SMILES notation for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?

The canonical SMILES for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is CN(CC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1)Cc1ccncc1.

What is the InChIKey of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?

The InChIKey is OPQZJDKBEHMOQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5O/c1-25(13-16-8-10-22-11-9-16)15-20(27)26-12-4-5-17(14-26)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-11,17H,4-5,12-15H2,1H3,(H,23,24)/t17-/m0/s1.

What are the key properties of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?

1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone has a molecular weight of 363.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is sourced from PubChem (CID 95891885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).