N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

C18H16N4O2S3 — CID 55788251

About N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (PubChem CID 55788251) has the molecular formula C18H16N4O2S3 and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.

Molecular Properties

• Compound Name: N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
• PubChem CID: 55788251
• Molecular Formula: C18H16N4O2S3
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.04
• IUPAC Name: N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
• SMILES: Cc1cc(CSc2ccccc2C(=O)Nc2nc(C)c(SCC#N)s2)on1
• InChI: InChI=1S/C18H16N4O2S3/c1-11-9-13(24-22-11)10-26-15-6-4-3-5-14(15)16(23)21-18-20-12(2)17(27-18)25-8-7-19/h3-6,9H,8,10H2,1-2H3,(H,20,21,23)
• InChIKey: LLHUZGGNWMIUGA-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?

The IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (CID 55788251) is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.

What is the SMILES notation for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?

The canonical SMILES for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is Cc1cc(CSc2ccccc2C(=O)Nc2nc(C)c(SCC#N)s2)on1.

What is the InChIKey of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?

The InChIKey is LLHUZGGNWMIUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S3/c1-11-9-13(24-22-11)10-26-15-6-4-3-5-14(15)16(23)21-18-20-12(2)17(27-18)25-8-7-19/h3-6,9H,8,10H2,1-2H3,(H,20,21,23).

What are the key properties of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide has a molecular weight of 416.55 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55788251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).