2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H24N6O3S — CID 86879071

IUPAC2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCN(C(=O)Cc4c(C)noc4C)CC3)sc2n1
InChIInChI=1S/C19H24N6O3S/c1-4-5-14-10-17(27)25-18(20-14)29-19(21-25)24-8-6-23(7-9-24)16(26)11-15-12(2)22-28-13(15)3/h10H,4-9,11H2,1-3H3
InChIKeyAVGUZXKAKIRDJC-UHFFFAOYSA-N
MW416.51 g/mol
LogP1.60
Rot. Bonds5

About 2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 86879071) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID86879071
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCN(C(=O)Cc4c(C)noc4C)CC3)sc2n1
InChIInChI=1S/C19H24N6O3S/c1-4-5-14-10-17(27)25-18(20-14)29-19(21-25)24-8-6-23(7-9-24)16(26)11-15-12(2)22-28-13(15)3/h10H,4-9,11H2,1-3H3
InChIKeyAVGUZXKAKIRDJC-UHFFFAOYSA-N
XLogP1.60
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133324820
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
CID 90506533
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
CID 146086674
7-ethyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 86879035
2-(5-azaspiro[2.5]octan-5-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133480974
1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877503
N-[[(2S)-oxolan-2-yl]methyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 92735188
2-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133315722
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 71709857
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 51075305
2-(2-azabicyclo[2.2.1]heptan-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133271674
N-(3-methylbutyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20893339

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 86879071) is 2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(N3CCN(C(=O)Cc4c(C)noc4C)CC3)sc2n1.
What is the InChIKey of 2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AVGUZXKAKIRDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-4-5-14-10-17(27)25-18(20-14)29-19(21-25)24-8-6-23(7-9-24)16(26)11-15-12(2)22-28-13(15)3/h10H,4-9,11H2,1-3H3.
What are the key properties of 2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 416.51 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 86879071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).