(3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide

C₁₉H₂₃N₅O₂ — CID 125444704

About (3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide

(3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide (PubChem CID 125444704) has the molecular formula C₁₉H₂₃N₅O₂ and a molecular weight of 353.43 g/mol. Its IUPAC name is (3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide
• PubChem CID: 125444704
• Molecular Formula: C₁₉H₂₃N₅O₂
• Molecular Weight: 353.43 g/mol
• Exact Mass: 353.19
• IUPAC Name: (3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide
• SMILES: CCn1cncc1CNC(=O)N1CCC[C@H](c2nc3ccccc3o2)C1
• InChI: InChI=1S/C19H23N5O2/c1-2-23-13-20-10-15(23)11-21-19(25)24-9-5-6-14(12-24)18-22-16-7-3-4-8-17(16)26-18/h3-4,7-8,10,13-14H,2,5-6,9,11-12H2,1H3,(H,21,25)/t14-/m0/s1
• InChIKey: QINRTGGKNGAKOP-AWEZNQCLSA-N
• XLogP: 3.13
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.43
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide?

The IUPAC name of (3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide (CID 125444704) is (3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide.

What is the SMILES notation for (3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide?

The canonical SMILES for (3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide is CCn1cncc1CNC(=O)N1CCC[C@H](c2nc3ccccc3o2)C1.

What is the InChIKey of (3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide?

The InChIKey is QINRTGGKNGAKOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-2-23-13-20-10-15(23)11-21-19(25)24-9-5-6-14(12-24)18-22-16-7-3-4-8-17(16)26-18/h3-4,7-8,10,13-14H,2,5-6,9,11-12H2,1H3,(H,21,25)/t14-/m0/s1.

What are the key properties of (3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide?

(3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide has a molecular weight of 353.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 125444704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 125444704 — identifiers, structure, computed properties (public domain)

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