3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide

C26H29N5O2 — CID 78886648

About 3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide

3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide (PubChem CID 78886648) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide
• PubChem CID: 78886648
• Molecular Formula: C26H29N5O2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.23
• IUPAC Name: 3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide
• SMILES: Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)N1CCCC(c2nc3ccccc3o2)C1
• InChI: InChI=1S/C26H29N5O2/c1-18-22(19(2)31(29-18)16-20-9-4-3-5-10-20)15-27-26(32)30-14-8-11-21(17-30)25-28-23-12-6-7-13-24(23)33-25/h3-7,9-10,12-13,21H,8,11,14-17H2,1-2H3,(H,27,32)
• InChIKey: JJHWWTPBOVCQKM-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide?

The IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide (CID 78886648) is 3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide.

What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide?

The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)N1CCCC(c2nc3ccccc3o2)C1.

What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide?

The InChIKey is JJHWWTPBOVCQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-18-22(19(2)31(29-18)16-20-9-4-3-5-10-20)15-27-26(32)30-14-8-11-21(17-30)25-28-23-12-6-7-13-24(23)33-25/h3-7,9-10,12-13,21H,8,11,14-17H2,1-2H3,(H,27,32).

What are the key properties of 3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide?

3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 78886648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).