N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine

C28H22N8O2S2 — CID 158527700

About N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine

N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine (PubChem CID 158527700) has the molecular formula C28H22N8O2S2 and a molecular weight of 566.67 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
• PubChem CID: 158527700
• Molecular Formula: C28H22N8O2S2
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.13
• IUPAC Name: N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
• SMILES: Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1.O=[N+]([O-])c1ccc(Nc2nc(-c3ccncc3)cs2)cc1
• InChI: InChI=1S/C14H10N4O2S.C14H12N4S/c19-18(20)12-3-1-11(2-4-12)16-14-17-13(9-21-14)10-5-7-15-8-6-10;15-11-1-3-12(4-2-11)17-14-18-13(9-19-14)10-5-7-16-8-6-10/h1-9H,(H,16,17);1-9H,15H2,(H,17,18)
• InChIKey: HMZFMCWMYMXZLE-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 144.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine?

The IUPAC name of N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine (CID 158527700) is N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine.

What is the SMILES notation for N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine?

The canonical SMILES for N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine is Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1.O=[N+]([O-])c1ccc(Nc2nc(-c3ccncc3)cs2)cc1.

What is the InChIKey of N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine?

The InChIKey is HMZFMCWMYMXZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S.C14H12N4S/c19-18(20)12-3-1-11(2-4-12)16-14-17-13(9-21-14)10-5-7-15-8-6-10;15-11-1-3-12(4-2-11)17-14-18-13(9-19-14)10-5-7-16-8-6-10/h1-9H,(H,16,17);1-9H,15H2,(H,17,18).

What are the key properties of N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine?

N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine has a molecular weight of 566.67 g/mol, XLogP of 7.39, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 158527700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).