4-N-(2-aminophenyl)-1-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide

C28H22N6O2S — CID 44572489

About 4-N-(2-aminophenyl)-1-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide

4-N-(2-aminophenyl)-1-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide (PubChem CID 44572489) has the molecular formula C28H22N6O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is 4-N-(2-aminophenyl)-1-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-(2-aminophenyl)-1-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
• PubChem CID: 44572489
• Molecular Formula: C28H22N6O2S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.15
• IUPAC Name: 4-N-(2-aminophenyl)-1-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1
• InChI: InChI=1S/C28H22N6O2S/c29-23-8-1-2-9-24(23)34-27(36)19-12-10-18(11-13-19)26(35)32-21-6-3-7-22(15-21)33-28-31-17-25(37-28)20-5-4-14-30-16-20/h1-17H,29H2,(H,31,33)(H,32,35)(H,34,36)
• InChIKey: DOTPRVGBFHKZSA-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 122.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-aminophenyl)-1-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-(2-aminophenyl)-1-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide (CID 44572489) is 4-N-(2-aminophenyl)-1-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide.

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

The canonical SMILES for 4-N-(2-aminophenyl)-1-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide is Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1.

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

The InChIKey is DOTPRVGBFHKZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O2S/c29-23-8-1-2-9-24(23)34-27(36)19-12-10-18(11-13-19)26(35)32-21-6-3-7-22(15-21)33-28-31-17-25(37-28)20-5-4-14-30-16-20/h1-17H,29H2,(H,31,33)(H,32,35)(H,34,36).

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

4-N-(2-aminophenyl)-1-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 506.59 g/mol, XLogP of 6.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-aminophenyl)-1-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44572489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).