7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H18N4OS — CID 20939055

IUPAC7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCN(Cc1ccccc1)Cc1cc(=O)n2nc(C3CC3)sc2n1
InChIInChI=1S/C17H18N4OS/c1-20(10-12-5-3-2-4-6-12)11-14-9-15(22)21-17(18-14)23-16(19-21)13-7-8-13/h2-6,9,13H,7-8,10-11H2,1H3
InChIKeyZJKLWJXUTJEECO-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.66
Rot. Bonds5

About 7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939055) has the molecular formula C17H18N4OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939055
Molecular FormulaC17H18N4OS
Molecular Weight326.42 g/mol
Exact Mass326.12
IUPAC Name7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCN(Cc1ccccc1)Cc1cc(=O)n2nc(C3CC3)sc2n1
InChIInChI=1S/C17H18N4OS/c1-20(10-12-5-3-2-4-6-12)11-14-9-15(22)21-17(18-14)23-16(19-21)13-7-8-13/h2-6,9,13H,7-8,10-11H2,1H3
InChIKeyZJKLWJXUTJEECO-UHFFFAOYSA-N
XLogP2.66
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20939055) is 7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CN(Cc1ccccc1)Cc1cc(=O)n2nc(C3CC3)sc2n1.
What is the InChIKey of 7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZJKLWJXUTJEECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-20(10-12-5-3-2-4-6-12)11-14-9-15(22)21-17(18-14)23-16(19-21)13-7-8-13/h2-6,9,13H,7-8,10-11H2,1H3.
What are the key properties of 7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 326.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20939055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).