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

C26H22N4O3S — CID 108727383

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

3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 108727383) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 108727383
• Molecular Formula: C26H22N4O3S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.14
• IUPAC Name: 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide
• SMILES: O=C(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H22N4O3S/c31-25(20-10-13-23(24(16-20)30(32)33)29-14-4-5-15-29)27-21-11-8-18(9-12-21)22-17-34-26(28-22)19-6-2-1-3-7-19/h1-3,6-13,16-17H,4-5,14-15H2,(H,27,31)
• InChIKey: YLAWQGMMWHYILE-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 88.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide (CID 108727383) is 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide.

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

The canonical SMILES for 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

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

The InChIKey is YLAWQGMMWHYILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c31-25(20-10-13-23(24(16-20)30(32)33)29-14-4-5-15-29)27-21-11-8-18(9-12-21)22-17-34-26(28-22)19-6-2-1-3-7-19/h1-3,6-13,16-17H,4-5,14-15H2,(H,27,31).

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

3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 470.55 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 108727383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).