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

C19H19N5O4S — CID 53053735

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

N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 53053735) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-piperidin-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-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• PubChem CID: 53053735
• Molecular Formula: C19H19N5O4S
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.12
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)c1cc(=O)nc2sc(N3CCCCC3)nn12
• InChI: InChI=1S/C19H19N5O4S/c25-16-9-13(17(26)20-10-12-4-5-14-15(8-12)28-11-27-14)24-18(21-16)29-19(22-24)23-6-2-1-3-7-23/h4-5,8-9H,1-3,6-7,10-11H2,(H,20,26)
• InChIKey: WMGKDWDAQDJIGC-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	1.80
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-piperidin-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-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 53053735) is N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-piperidin-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-piperidin-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-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(=O)nc2sc(N3CCCCC3)nn12.

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

The InChIKey is WMGKDWDAQDJIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c25-16-9-13(17(26)20-10-12-4-5-14-15(8-12)28-11-27-14)24-18(21-16)29-19(22-24)23-6-2-1-3-7-23/h4-5,8-9H,1-3,6-7,10-11H2,(H,20,26).

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

N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 413.46 g/mol, XLogP of 1.80, 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-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 53053735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).