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

C18H13FN6O2S3 — CID 20939439

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

N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (PubChem CID 20939439) has the molecular formula C18H13FN6O2S3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
• PubChem CID: 20939439
• Molecular Formula: C18H13FN6O2S3
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.02
• IUPAC Name: N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
• SMILES: O=C(Nc1nnc(SCc2cc(=O)n3nc(C4CC4)sc3n2)s1)c1ccc(F)cc1
• InChI: InChI=1S/C18H13FN6O2S3/c19-11-5-3-9(4-6-11)14(27)21-16-22-23-18(30-16)28-8-12-7-13(26)25-17(20-12)29-15(24-25)10-1-2-10/h3-7,10H,1-2,8H2,(H,21,22,27)
• InChIKey: WVZDTLAKWUUBLC-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 102.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (CID 20939439) is N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.

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

The canonical SMILES for N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is O=C(Nc1nnc(SCc2cc(=O)n3nc(C4CC4)sc3n2)s1)c1ccc(F)cc1.

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

The InChIKey is WVZDTLAKWUUBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O2S3/c19-11-5-3-9(4-6-11)14(27)21-16-22-23-18(30-16)28-8-12-7-13(26)25-17(20-12)29-15(24-25)10-1-2-10/h3-7,10H,1-2,8H2,(H,21,22,27).

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

N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide has a molecular weight of 460.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 20939439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).