5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C28H38N8O3 — CID 153014316

About 5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 153014316) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is 5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 153014316
• Molecular Formula: C28H38N8O3
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.31
• IUPAC Name: 5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• SMILES: NC(=O)c1nnc(N2CCC[C@@H](CC(=O)N3CCCCC3)C2)nc1Nc1ccc(C2CCN(C=O)CC2)cc1
• InChI: InChI=1S/C28H38N8O3/c29-26(39)25-27(30-23-8-6-21(7-9-23)22-10-15-34(19-37)16-11-22)31-28(33-32-25)36-14-4-5-20(18-36)17-24(38)35-12-2-1-3-13-35/h6-9,19-20,22H,1-5,10-18H2,(H2,29,39)(H,30,31,33)/t20-/m0/s1
• InChIKey: VARDLEHCIFPIHR-FQEVSTJZSA-N
• XLogP: 2.67
• TPSA: 137.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 153014316) is 5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N2CCC[C@@H](CC(=O)N3CCCCC3)C2)nc1Nc1ccc(C2CCN(C=O)CC2)cc1.

What is the InChIKey of 5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The InChIKey is VARDLEHCIFPIHR-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H38N8O3/c29-26(39)25-27(30-23-8-6-21(7-9-23)22-10-15-34(19-37)16-11-22)31-28(33-32-25)36-14-4-5-20(18-36)17-24(38)35-12-2-1-3-13-35/h6-9,19-20,22H,1-5,10-18H2,(H2,29,39)(H,30,31,33)/t20-/m0/s1.

What are the key properties of 5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 534.67 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 153014316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).