2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide

C25H19N5O2S3 — CID 2243013

About 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide

2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide (PubChem CID 2243013) has the molecular formula C25H19N5O2S3 and a molecular weight of 517.66 g/mol. Its IUPAC name is 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
• PubChem CID: 2243013
• Molecular Formula: C25H19N5O2S3
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.07
• IUPAC Name: 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)Nc1nc(-c2ccccc2)ns1
• InChI: InChI=1S/C25H19N5O2S3/c31-19(26-24-27-21(29-35-24)15-8-3-1-4-9-15)14-33-25-28-22-20(17-12-7-13-18(17)34-22)23(32)30(25)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2,(H,26,27,29,31)
• InChIKey: KQUODLOFRXFJIR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide?

The IUPAC name of 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide (CID 2243013) is 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide.

What is the SMILES notation for 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide?

The canonical SMILES for 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)Nc1nc(-c2ccccc2)ns1.

What is the InChIKey of 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide?

The InChIKey is KQUODLOFRXFJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S3/c31-19(26-24-27-21(29-35-24)15-8-3-1-4-9-15)14-33-25-28-22-20(17-12-7-13-18(17)34-22)23(32)30(25)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2,(H,26,27,29,31).

What are the key properties of 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide?

2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide has a molecular weight of 517.66 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide is sourced from PubChem (CID 2243013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).