3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide

C25H21N5O3S — CID 108748413

About 3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide

3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 108748413) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 108748413
• Molecular Formula: C25H21N5O3S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.14
• IUPAC Name: 3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide
• SMILES: O=C(Nc1cccc(-c2csc(-c3ccccn3)n2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H21N5O3S/c31-24(18-9-10-22(23(15-18)30(32)33)29-12-3-4-13-29)27-19-7-5-6-17(14-19)21-16-34-25(28-21)20-8-1-2-11-26-20/h1-2,5-11,14-16H,3-4,12-13H2,(H,27,31)
• InChIKey: PWLUPCRRTKTELO-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 101.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of 3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide (CID 108748413) is 3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for 3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for 3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide is O=C(Nc1cccc(-c2csc(-c3ccccn3)n2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of 3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide?

The InChIKey is PWLUPCRRTKTELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c31-24(18-9-10-22(23(15-18)30(32)33)29-12-3-4-13-29)27-19-7-5-6-17(14-19)21-16-34-25(28-21)20-8-1-2-11-26-20/h1-2,5-11,14-16H,3-4,12-13H2,(H,27,31).

What are the key properties of 3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide?

3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 471.54 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 108748413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).