2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide

C17H20BrN3O2S2 — CID 55474370

About 2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide

2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 55474370) has the molecular formula C17H20BrN3O2S2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
• PubChem CID: 55474370
• Molecular Formula: C17H20BrN3O2S2
• Molecular Weight: 442.40 g/mol
• Exact Mass: 441.02
• IUPAC Name: 2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
• SMILES: CSCCC(NC(=O)c1ccccc1Br)C(=O)NCc1nc(C)cs1
• InChI: InChI=1S/C17H20BrN3O2S2/c1-11-10-25-15(20-11)9-19-17(23)14(7-8-24-2)21-16(22)12-5-3-4-6-13(12)18/h3-6,10,14H,7-9H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: VOTOVYWLDGBZBE-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.40
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide (CID 55474370) is 2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)NCc1nc(C)cs1.

What is the InChIKey of 2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide?

The InChIKey is VOTOVYWLDGBZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2S2/c1-11-10-25-15(20-11)9-19-17(23)14(7-8-24-2)21-16(22)12-5-3-4-6-13(12)18/h3-6,10,14H,7-9H2,1-2H3,(H,19,23)(H,21,22).

What are the key properties of 2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide?

2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 442.40 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55474370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).