(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate

C19H18N4O4S — CID 20953102

About (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate

(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate (PubChem CID 20953102) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate.

Molecular Properties

• Compound Name: (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate
• PubChem CID: 20953102
• Molecular Formula: C19H18N4O4S
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.10
• IUPAC Name: (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate
• SMILES: CCC(=O)Nc1cccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1
• InChI: InChI=1S/C19H18N4O4S/c1-2-15(24)20-13-5-3-4-12(8-13)18(26)27-10-14-9-16(25)23-19(21-14)28-17(22-23)11-6-7-11/h3-5,8-9,11H,2,6-7,10H2,1H3,(H,20,24)
• InChIKey: ZUZKGRLYAXEFQP-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate?

The IUPAC name of (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate (CID 20953102) is (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate.

What is the SMILES notation for (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate?

The canonical SMILES for (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate is CCC(=O)Nc1cccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1.

What is the InChIKey of (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate?

The InChIKey is ZUZKGRLYAXEFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-2-15(24)20-13-5-3-4-12(8-13)18(26)27-10-14-9-16(25)23-19(21-14)28-17(22-23)11-6-7-11/h3-5,8-9,11H,2,6-7,10H2,1H3,(H,20,24).

What are the key properties of (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate?

(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate has a molecular weight of 398.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate is sourced from PubChem (CID 20953102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).