4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide

C22H23N3O3S2 — CID 139371580

About 4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide

4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (PubChem CID 139371580) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
• PubChem CID: 139371580
• Molecular Formula: C22H23N3O3S2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.12
• IUPAC Name: 4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
• SMILES: CSCC[C@H](NC(=O)c1ccc(CO)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C22H23N3O3S2/c1-29-12-11-18(23-20(27)17-9-7-15(13-26)8-10-17)21(28)25-22-24-19(14-30-22)16-5-3-2-4-6-16/h2-10,14,18,26H,11-13H2,1H3,(H,23,27)(H,24,25,28)/t18-/m0/s1
• InChIKey: CGSKAMSUBMNCEZ-SFHVURJKSA-N
• XLogP: 3.79
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (CID 139371580) is 4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.

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

The canonical SMILES for 4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is CSCC[C@H](NC(=O)c1ccc(CO)cc1)C(=O)Nc1nc(-c2ccccc2)cs1.

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

The InChIKey is CGSKAMSUBMNCEZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-29-12-11-18(23-20(27)17-9-7-15(13-26)8-10-17)21(28)25-22-24-19(14-30-22)16-5-3-2-4-6-16/h2-10,14,18,26H,11-13H2,1H3,(H,23,27)(H,24,25,28)/t18-/m0/s1.

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

4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide has a molecular weight of 441.58 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 139371580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).