4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

C11H10N4O2S — CID 83200950

IUPAC4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCc1cnc(-c2noc(C3CSCC3=O)n2)nc1
InChIInChI=1S/C11H10N4O2S/c1-6-2-12-9(13-3-6)10-14-11(17-15-10)7-4-18-5-8(7)16/h2-3,7H,4-5H2,1H3
InChIKeyKCDCUHXTCDYEFZ-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.23
Rot. Bonds2

About 4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (PubChem CID 83200950) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.

Molecular Properties

Compound Name4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
PubChem CID83200950
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCc1cnc(-c2noc(C3CSCC3=O)n2)nc1
InChIInChI=1S/C11H10N4O2S/c1-6-2-12-9(13-3-6)10-14-11(17-15-10)7-4-18-5-8(7)16/h2-3,7H,4-5H2,1H3
InChIKeyKCDCUHXTCDYEFZ-UHFFFAOYSA-N
XLogP1.23
TPSA81.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 113365698
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201600
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83200939
4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201211
4-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201124
4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83191973
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83201200
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200941
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83191782
4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201118
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83191770
4-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83201031

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The IUPAC name of 4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (CID 83200950) is 4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.
What is the SMILES notation for 4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The canonical SMILES for 4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is Cc1cnc(-c2noc(C3CSCC3=O)n2)nc1.
What is the InChIKey of 4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The InChIKey is KCDCUHXTCDYEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-6-2-12-9(13-3-6)10-14-11(17-15-10)7-4-18-5-8(7)16/h2-3,7H,4-5H2,1H3.
What are the key properties of 4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one has a molecular weight of 262.29 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is sourced from PubChem (CID 83200950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).