N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide

C24H22N4O2S2 — CID 167985672

About N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide

N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide (PubChem CID 167985672) has the molecular formula C24H22N4O2S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide
• PubChem CID: 167985672
• Molecular Formula: C24H22N4O2S2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.12
• IUPAC Name: N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide
• SMILES: CSCCC(NC(=O)c1ccc2ccccc2n1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C24H22N4O2S2/c1-31-14-13-20(26-22(29)19-12-11-17-9-5-6-10-18(17)25-19)23(30)28-24-27-21(15-32-24)16-7-3-2-4-8-16/h2-12,15,20H,13-14H2,1H3,(H,26,29)(H,27,28,30)
• InChIKey: BJXDVFLIVUWNTR-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide?

The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide (CID 167985672) is N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide.

What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide?

The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide is CSCCC(NC(=O)c1ccc2ccccc2n1)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide?

The InChIKey is BJXDVFLIVUWNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S2/c1-31-14-13-20(26-22(29)19-12-11-17-9-5-6-10-18(17)25-19)23(30)28-24-27-21(15-32-24)16-7-3-2-4-8-16/h2-12,15,20H,13-14H2,1H3,(H,26,29)(H,27,28,30).

What are the key properties of N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide?

N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 167985672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).