N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

C17H16N6O2S4 — CID 20939425

About N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 20939425) has the molecular formula C17H16N6O2S4 and a molecular weight of 464.62 g/mol. Its IUPAC name is N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 20939425
• Molecular Formula: C17H16N6O2S4
• Molecular Weight: 464.62 g/mol
• Exact Mass: 464.02
• IUPAC Name: N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
• SMILES: CCCCc1nn2c(=O)cc(CSc3nnc(NC(=O)c4cccs4)s3)nc2s1
• InChI: InChI=1S/C17H16N6O2S4/c1-2-3-6-12-22-23-13(24)8-10(18-16(23)28-12)9-27-17-21-20-15(29-17)19-14(25)11-5-4-7-26-11/h4-5,7-8H,2-3,6,9H2,1H3,(H,19,20,25)
• InChIKey: SSANROSYIJNMNH-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 102.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.62
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 20939425) is N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is CCCCc1nn2c(=O)cc(CSc3nnc(NC(=O)c4cccs4)s3)nc2s1.

What is the InChIKey of N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is SSANROSYIJNMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S4/c1-2-3-6-12-22-23-13(24)8-10(18-16(23)28-12)9-27-17-21-20-15(29-17)19-14(25)11-5-4-7-26-11/h4-5,7-8H,2-3,6,9H2,1H3,(H,19,20,25).

What are the key properties of N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?

N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 464.62 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 20939425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).