4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one

C15H13FN4O2S — CID 155960735

IUPAC4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(F)cc2)n1Cc1nc(C2CC2)ns1
InChIInChI=1S/C15H13FN4O2S/c16-11-5-1-9(2-6-11)7-12-18-22-15(21)20(12)8-13-17-14(19-23-13)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2
InChIKeyDBKPWSUREMVCCL-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.34
Rot. Bonds5

About 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one

4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 155960735) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID155960735
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Name4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(F)cc2)n1Cc1nc(C2CC2)ns1
InChIInChI=1S/C15H13FN4O2S/c16-11-5-1-9(2-6-11)7-12-18-22-15(21)20(12)8-13-17-14(19-23-13)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2
InChIKeyDBKPWSUREMVCCL-UHFFFAOYSA-N
XLogP2.34
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-fluorophenyl)methyl]-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
CID 146082852
3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one
CID 155960733
4-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135368973
4-[(2-ethyl-1,3-oxazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 155960734
5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile
CID 155959290
4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
CID 142465639
ethyl 4-[2-[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 155960702
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetamide
CID 155959302
3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 158771581
3-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65271488
5-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1,2,4-oxadiazole
CID 63015400
4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one
CID 158351821

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (CID 155960735) is 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(C2CC2)ns1.
What is the InChIKey of 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is DBKPWSUREMVCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c16-11-5-1-9(2-6-11)7-12-18-22-15(21)20(12)8-13-17-14(19-23-13)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2.
What are the key properties of 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 332.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 155960735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).