N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide

C16H16N8O3S — CID 90520530

About N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide

N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 90520530) has the molecular formula C16H16N8O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
• PubChem CID: 90520530
• Molecular Formula: C16H16N8O3S
• Molecular Weight: 400.42 g/mol
• Exact Mass: 400.11
• IUPAC Name: N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
• SMILES: O=C(Nc1ncc([N+](=O)[O-])s1)C1CCCN(c2cc(-n3cccn3)ncn2)C1
• InChI: InChI=1S/C16H16N8O3S/c25-15(21-16-17-8-14(28-16)24(26)27)11-3-1-5-22(9-11)12-7-13(19-10-18-12)23-6-2-4-20-23/h2,4,6-8,10-11H,1,3,5,9H2,(H,17,21,25)
• InChIKey: XZMRHUGRYFUJTG-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 131.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.42
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide?

The IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide (CID 90520530) is N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide?

The canonical SMILES for N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide is O=C(Nc1ncc([N+](=O)[O-])s1)C1CCCN(c2cc(-n3cccn3)ncn2)C1.

What is the InChIKey of N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide?

The InChIKey is XZMRHUGRYFUJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O3S/c25-15(21-16-17-8-14(28-16)24(26)27)11-3-1-5-22(9-11)12-7-13(19-10-18-12)23-6-2-4-20-23/h2,4,6-8,10-11H,1,3,5,9H2,(H,17,21,25).

What are the key properties of N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide?

N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 400.42 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-nitro-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90520530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).