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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C22H22N6OS2 — CID 649444

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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 649444) has the molecular formula C22H22N6OS2 and a molecular weight of 450.59 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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
• PubChem CID: 649444
• Molecular Formula: C22H22N6OS2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.13
• 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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
• SMILES: Cc1ccc(-c2nnc(CSc3nnc4c5c(C)c(C)sc5nc(C(C)C)n34)o2)cc1
• InChI: InChI=1S/C22H22N6OS2/c1-11(2)18-23-21-17(13(4)14(5)31-21)19-25-27-22(28(18)19)30-10-16-24-26-20(29-16)15-8-6-12(3)7-9-15/h6-9,11H,10H2,1-5H3
• InChIKey: YJRONNCFSYDWFR-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 82.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 649444) 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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CSc3nnc4c5c(C)c(C)sc5nc(C(C)C)n34)o2)cc1.

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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

The InChIKey is YJRONNCFSYDWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS2/c1-11(2)18-23-21-17(13(4)14(5)31-21)19-25-27-22(28(18)19)30-10-16-24-26-20(29-16)15-8-6-12(3)7-9-15/h6-9,11H,10H2,1-5H3.

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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 450.59 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 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)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 649444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).