N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide

C30H23N5O4S — CID 70096084

About N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide

N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide (PubChem CID 70096084) has the molecular formula C30H23N5O4S and a molecular weight of 549.61 g/mol. Its IUPAC name is N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide
• PubChem CID: 70096084
• Molecular Formula: C30H23N5O4S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.15
• IUPAC Name: N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide
• SMILES: O=C(NNC(=O)c1csc(-c2ccccc2OCc2ccccc2)n1)c1ccc(NC(=O)c2ccncc2)cc1
• InChI: InChI=1S/C30H23N5O4S/c36-27(22-14-16-31-17-15-22)32-23-12-10-21(11-13-23)28(37)34-35-29(38)25-19-40-30(33-25)24-8-4-5-9-26(24)39-18-20-6-2-1-3-7-20/h1-17,19H,18H2,(H,32,36)(H,34,37)(H,35,38)
• InChIKey: KFLBOJXVICGIIA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
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 N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide?

The IUPAC name of N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide (CID 70096084) is N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide?

The canonical SMILES for N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide is O=C(NNC(=O)c1csc(-c2ccccc2OCc2ccccc2)n1)c1ccc(NC(=O)c2ccncc2)cc1.

What is the InChIKey of N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide?

The InChIKey is KFLBOJXVICGIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O4S/c36-27(22-14-16-31-17-15-22)32-23-12-10-21(11-13-23)28(37)34-35-29(38)25-19-40-30(33-25)24-8-4-5-9-26(24)39-18-20-6-2-1-3-7-20/h1-17,19H,18H2,(H,32,36)(H,34,37)(H,35,38).

What are the key properties of N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide?

N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[2-(2-phenylmethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]carbamoyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 70096084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).