2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C18H20N6OS3 — CID 3218869

About 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 3218869) has the molecular formula C18H20N6OS3 and a molecular weight of 432.60 g/mol. Its IUPAC name is 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
• PubChem CID: 3218869
• Molecular Formula: C18H20N6OS3
• Molecular Weight: 432.60 g/mol
• Exact Mass: 432.09
• IUPAC Name: 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
• SMILES: Cc1csc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)n1
• InChI: InChI=1S/C18H20N6OS3/c1-8(2)14-21-16-13(10(4)11(5)28-16)15-22-23-18(24(14)15)27-7-12(25)20-17-19-9(3)6-26-17/h6,8H,7H2,1-5H3,(H,19,20,25)
• InChIKey: ABRDAZSELNAULQ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 3218869) is 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)n1.

What is the InChIKey of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?

The InChIKey is ABRDAZSELNAULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS3/c1-8(2)14-21-16-13(10(4)11(5)28-16)15-22-23-18(24(14)15)27-7-12(25)20-17-19-9(3)6-26-17/h6,8H,7H2,1-5H3,(H,19,20,25).

What are the key properties of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?

2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 432.60 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3218869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).