3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

C21H14N6O5S — CID 110492904

About 3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (PubChem CID 110492904) has the molecular formula C21H14N6O5S and a molecular weight of 462.45 g/mol. Its IUPAC name is 3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
• PubChem CID: 110492904
• Molecular Formula: C21H14N6O5S
• Molecular Weight: 462.45 g/mol
• Exact Mass: 462.07
• IUPAC Name: 3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
• SMILES: O=C(Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1S/C21H14N6O5S/c28-20(14-9-17(26(29)30)11-18(10-14)27(31)32)23-15-1-3-16(4-2-15)24-21-25-19(12-33-21)13-5-7-22-8-6-13/h1-12H,(H,23,28)(H,24,25)
• InChIKey: FKDQZKHTLVONBS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 153.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.45
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?

The IUPAC name of 3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (CID 110492904) is 3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is O=C(Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.

What is the InChIKey of 3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?

The InChIKey is FKDQZKHTLVONBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O5S/c28-20(14-9-17(26(29)30)11-18(10-14)27(31)32)23-15-1-3-16(4-2-15)24-21-25-19(12-33-21)13-5-7-22-8-6-13/h1-12H,(H,23,28)(H,24,25).

What are the key properties of 3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?

3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide has a molecular weight of 462.45 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 110492904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).