2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C19H17N7O2S2 — CID 16861052

About 2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 16861052) has the molecular formula C19H17N7O2S2 and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 16861052
• Molecular Formula: C19H17N7O2S2
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.09
• IUPAC Name: 2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: Cc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2nnc(C)s2)cc1
• InChI: InChI=1S/C19H17N7O2S2/c1-10-3-5-12(6-4-10)26-16-14(8-20-26)17(28)25-13(9-29-19(25)22-16)7-15(27)21-18-24-23-11(2)30-18/h3-6,8,13H,7,9H2,1-2H3,(H,21,24,27)
• InChIKey: CRTXLERNGFJWTC-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 16861052) is 2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2nnc(C)s2)cc1.

What is the InChIKey of 2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is CRTXLERNGFJWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2S2/c1-10-3-5-12(6-4-10)26-16-14(8-20-26)17(28)25-13(9-29-19(25)22-16)7-15(27)21-18-24-23-11(2)30-18/h3-6,8,13H,7,9H2,1-2H3,(H,21,24,27).

What are the key properties of 2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 439.53 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 16861052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).