N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide

C₃₁H₄₁N₅O₂ — CID 139993460

About N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide

N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide (PubChem CID 139993460) has the molecular formula C₃₁H₄₁N₅O₂ and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide
• PubChem CID: 139993460
• Molecular Formula: C₃₁H₄₁N₅O₂
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.33
• IUPAC Name: N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide
• SMILES: Cc1nc(Cc2ccccc2)nn1C1CCN(CC[C@H](NC(=O)CC2CCOCC2)c2ccccc2)CC1
• InChI: InChI=1S/C31H41N5O2/c1-24-32-30(22-25-8-4-2-5-9-25)34-36(24)28-12-17-35(18-13-28)19-14-29(27-10-6-3-7-11-27)33-31(37)23-26-15-20-38-21-16-26/h2-11,26,28-29H,12-23H2,1H3,(H,33,37)/t29-/m0/s1
• InChIKey: PWRAMNSAYJZKNE-LJAQVGFWSA-N
• XLogP: 4.88
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide?

The IUPAC name of N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide (CID 139993460) is N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide.

What is the SMILES notation for N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide?

The canonical SMILES for N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide is Cc1nc(Cc2ccccc2)nn1C1CCN(CC[C@H](NC(=O)CC2CCOCC2)c2ccccc2)CC1.

What is the InChIKey of N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide?

The InChIKey is PWRAMNSAYJZKNE-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H41N5O2/c1-24-32-30(22-25-8-4-2-5-9-25)34-36(24)28-12-17-35(18-13-28)19-14-29(27-10-6-3-7-11-27)33-31(37)23-26-15-20-38-21-16-26/h2-11,26,28-29H,12-23H2,1H3,(H,33,37)/t29-/m0/s1.

What are the key properties of N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide?

N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide has a molecular weight of 515.70 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 139993460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139993460 — identifiers, structure, computed properties (public domain)

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