phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid

C29H22N6O4S — CID 87578987

About phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid

phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid (PubChem CID 87578987) has the molecular formula C29H22N6O4S and a molecular weight of 550.60 g/mol. Its IUPAC name is phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid.

Molecular Properties

• Compound Name: phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid
• PubChem CID: 87578987
• Molecular Formula: C29H22N6O4S
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.14
• IUPAC Name: phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid
• SMILES: O=C(Nc1cccc(Nc2nc(-c3cccnc3)cs2)c1)c1ccc(C(=O)NN(C(=O)O)c2ccccc2)cc1
• InChI: InChI=1S/C29H22N6O4S/c36-26(19-11-13-20(14-12-19)27(37)34-35(29(38)39)24-9-2-1-3-10-24)31-22-7-4-8-23(16-22)32-28-33-25(18-40-28)21-6-5-15-30-17-21/h1-18H,(H,31,36)(H,32,33)(H,34,37)(H,38,39)
• InChIKey: BCNLIYAXTPYEGA-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 136.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid?

The IUPAC name of phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid (CID 87578987) is phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid.

What is the SMILES notation for phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid?

The canonical SMILES for phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid is O=C(Nc1cccc(Nc2nc(-c3cccnc3)cs2)c1)c1ccc(C(=O)NN(C(=O)O)c2ccccc2)cc1.

What is the InChIKey of phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid?

The InChIKey is BCNLIYAXTPYEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O4S/c36-26(19-11-13-20(14-12-19)27(37)34-35(29(38)39)24-9-2-1-3-10-24)31-22-7-4-8-23(16-22)32-28-33-25(18-40-28)21-6-5-15-30-17-21/h1-18H,(H,31,36)(H,32,33)(H,34,37)(H,38,39).

What are the key properties of phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid?

phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid has a molecular weight of 550.60 g/mol, XLogP of 6.03, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-[[4-[[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]carbamic acid is sourced from PubChem (CID 87578987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).