N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

C18H23N9O2S — CID 56724502

About N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (PubChem CID 56724502) has the molecular formula C18H23N9O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• PubChem CID: 56724502
• Molecular Formula: C18H23N9O2S
• Molecular Weight: 429.51 g/mol
• Exact Mass: 429.17
• IUPAC Name: N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• SMILES: Cn1cnnc1SCCNC(=O)C1CCCN(Cc2nc(-c3ncccn3)no2)C1
• InChI: InChI=1S/C18H23N9O2S/c1-26-12-22-24-18(26)30-9-7-21-17(28)13-4-2-8-27(10-13)11-14-23-16(25-29-14)15-19-5-3-6-20-15/h3,5-6,12-13H,2,4,7-11H2,1H3,(H,21,28)
• InChIKey: CVLNKAJTJCHPEJ-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 127.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.51
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (CID 56724502) is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The canonical SMILES for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is Cn1cnnc1SCCNC(=O)C1CCCN(Cc2nc(-c3ncccn3)no2)C1.

What is the InChIKey of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The InChIKey is CVLNKAJTJCHPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O2S/c1-26-12-22-24-18(26)30-9-7-21-17(28)13-4-2-8-27(10-13)11-14-23-16(25-29-14)15-19-5-3-6-20-15/h3,5-6,12-13H,2,4,7-11H2,1H3,(H,21,28).

What are the key properties of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide has a molecular weight of 429.51 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 56724502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).