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

C23H25N3O2S2 — CID 139386638

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

3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (PubChem CID 139386638) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
• PubChem CID: 139386638
• Molecular Formula: C23H25N3O2S2
• Molecular Weight: 439.61 g/mol
• Exact Mass: 439.14
• IUPAC Name: 3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
• SMILES: CCc1cccc(C(=O)NC(CCSC)C(=O)Nc2nc(-c3ccccc3)cs2)c1
• InChI: InChI=1S/C23H25N3O2S2/c1-3-16-8-7-11-18(14-16)21(27)24-19(12-13-29-2)22(28)26-23-25-20(15-30-23)17-9-5-4-6-10-17/h4-11,14-15,19H,3,12-13H2,1-2H3,(H,24,27)(H,25,26,28)
• InChIKey: CSRDNAIEBXMXBX-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (CID 139386638) is 3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.

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

The canonical SMILES for 3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is CCc1cccc(C(=O)NC(CCSC)C(=O)Nc2nc(-c3ccccc3)cs2)c1.

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

The InChIKey is CSRDNAIEBXMXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-3-16-8-7-11-18(14-16)21(27)24-19(12-13-29-2)22(28)26-23-25-20(15-30-23)17-9-5-4-6-10-17/h4-11,14-15,19H,3,12-13H2,1-2H3,(H,24,27)(H,25,26,28).

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

3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide has a molecular weight of 439.61 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 139386638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).