N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide

C25H22N4O3S2 — CID 33494848

About N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide

N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide (PubChem CID 33494848) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide
• PubChem CID: 33494848
• Molecular Formula: C25H22N4O3S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.11
• IUPAC Name: N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide
• SMILES: COc1cc(NC(=O)c2ccc(SCc3csc(C)n3)cc2)ccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C25H22N4O3S2/c1-16-27-20(14-33-16)15-34-21-8-5-17(6-9-21)24(30)28-19-7-10-22(23(12-19)32-2)29-25(31)18-4-3-11-26-13-18/h3-14H,15H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: TZMQWFIUXYXZMO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide (CID 33494848) is N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide is COc1cc(NC(=O)c2ccc(SCc3csc(C)n3)cc2)ccc1NC(=O)c1cccnc1.

What is the InChIKey of N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide?

The InChIKey is TZMQWFIUXYXZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-16-27-20(14-33-16)15-34-21-8-5-17(6-9-21)24(30)28-19-7-10-22(23(12-19)32-2)29-25(31)18-4-3-11-26-13-18/h3-14H,15H2,1-2H3,(H,28,30)(H,29,31).

What are the key properties of N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide?

N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 33494848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).