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

C19H16N6O3S3 — CID 20939451

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-methoxybenzamide

N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (PubChem CID 20939451) has the molecular formula C19H16N6O3S3 and a molecular weight of 472.58 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-methoxybenzamide.

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-methoxybenzamide
• PubChem CID: 20939451
• Molecular Formula: C19H16N6O3S3
• Molecular Weight: 472.58 g/mol
• Exact Mass: 472.04
• 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-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2nnc(SCc3cc(=O)n4nc(C5CC5)sc4n3)s2)cc1
• InChI: InChI=1S/C19H16N6O3S3/c1-28-13-6-4-10(5-7-13)15(27)21-17-22-23-19(31-17)29-9-12-8-14(26)25-18(20-12)30-16(24-25)11-2-3-11/h4-8,11H,2-3,9H2,1H3,(H,21,22,27)
• InChIKey: UQBCZPIHUZAORU-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 111.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.58
LogP ≤ 5	3.43
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-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?

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-methoxybenzamide (CID 20939451) 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-methoxybenzamide.

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-methoxybenzamide?

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-methoxybenzamide is COc1ccc(C(=O)Nc2nnc(SCc3cc(=O)n4nc(C5CC5)sc4n3)s2)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-methoxybenzamide?

The InChIKey is UQBCZPIHUZAORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S3/c1-28-13-6-4-10(5-7-13)15(27)21-17-22-23-19(31-17)29-9-12-8-14(26)25-18(20-12)30-16(24-25)11-2-3-11/h4-8,11H,2-3,9H2,1H3,(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-methoxybenzamide?

N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide has a molecular weight of 472.58 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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-methoxybenzamide is sourced from PubChem (CID 20939451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).