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

C14H12FN3O2S — CID 142465639

IUPAC4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESCc1ncsc1Cc1noc(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C14H12FN3O2S/c1-9-12(21-8-16-9)6-13-17-20-14(19)18(13)7-10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3
InChIKeyBQIYKWTYODUDLV-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.38
Rot. Bonds4

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

4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 142465639) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID142465639
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESCc1ncsc1Cc1noc(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C14H12FN3O2S/c1-9-12(21-8-16-9)6-13-17-20-14(19)18(13)7-10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3
InChIKeyBQIYKWTYODUDLV-UHFFFAOYSA-N
XLogP2.38
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one (CID 142465639) is 4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one is Cc1ncsc1Cc1noc(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is BQIYKWTYODUDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c1-9-12(21-8-16-9)6-13-17-20-14(19)18(13)7-10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one?
4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 305.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 142465639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).