N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

C₁₈H₁₇N₅O₄S — CID 53053999

About N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 53053999) has the molecular formula C₁₈H₁₇N₅O₄S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• PubChem CID: 53053999
• Molecular Formula: C₁₈H₁₇N₅O₄S
• Molecular Weight: 399.43 g/mol
• Exact Mass: 399.10
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)c1cc(=O)nc2sc(N3CCCC3)nn12
• InChI: InChI=1S/C18H17N5O4S/c24-15-8-12(23-17(20-15)28-18(21-23)22-5-1-2-6-22)16(25)19-9-11-3-4-13-14(7-11)27-10-26-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,19,25)
• InChIKey: SPWJYMXAEHNHMM-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.43
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 53053999) is N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(=O)nc2sc(N3CCCC3)nn12.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The InChIKey is SPWJYMXAEHNHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c24-15-8-12(23-17(20-15)28-18(21-23)22-5-1-2-6-22)16(25)19-9-11-3-4-13-14(7-11)27-10-26-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,19,25).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 53053999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53053999 — identifiers, structure, computed properties (public domain)

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