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

C20H18N6O2S2 — CID 42065545

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

2-[(12R)-6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 42065545) has the molecular formula C20H18N6O2S2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[(12R)-6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(12R)-6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
• PubChem CID: 42065545
• Molecular Formula: C20H18N6O2S2
• Molecular Weight: 438.54 g/mol
• Exact Mass: 438.09
• IUPAC Name: 2-[(12R)-6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
• SMILES: Cc1cccc(-n2ncc3c(=O)n4c(nc32)SC[C@H]4CC(=O)Nc2nc(C)cs2)c1
• InChI: InChI=1S/C20H18N6O2S2/c1-11-4-3-5-13(6-11)26-17-15(8-21-26)18(28)25-14(10-30-20(25)24-17)7-16(27)23-19-22-12(2)9-29-19/h3-6,8-9,14H,7,10H2,1-2H3,(H,22,23,27)/t14-/m1/s1
• InChIKey: WNXVSJPRVHCROB-CQSZACIVSA-N
• XLogP: 3.33
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.54
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(12R)-6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 42065545) is 2-[(12R)-6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[(12R)-6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1cccc(-n2ncc3c(=O)n4c(nc32)SC[C@H]4CC(=O)Nc2nc(C)cs2)c1.

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

The InChIKey is WNXVSJPRVHCROB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N6O2S2/c1-11-4-3-5-13(6-11)26-17-15(8-21-26)18(28)25-14(10-30-20(25)24-17)7-16(27)23-19-22-12(2)9-29-19/h3-6,8-9,14H,7,10H2,1-2H3,(H,22,23,27)/t14-/m1/s1.

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

2-[(12R)-6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 438.54 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12R)-6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 42065545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).