2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C18H22FN3O2S — CID 2533624

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1noc(C)c1CSCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3O2S/c1-13-17(14(2)24-20-13)11-25-12-18(23)22-9-7-21(8-10-22)16-5-3-15(19)4-6-16/h3-6H,7-12H2,1-2H3
InChIKeyHQHYLIVUVJPXCC-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.01
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 2533624) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID2533624
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1noc(C)c1CSCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3O2S/c1-13-17(14(2)24-20-13)11-25-12-18(23)22-9-7-21(8-10-22)16-5-3-15(19)4-6-16/h3-6H,7-12H2,1-2H3
InChIKeyHQHYLIVUVJPXCC-UHFFFAOYSA-N
XLogP3.01
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 2533624) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is Cc1noc(C)c1CSCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is HQHYLIVUVJPXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-13-17(14(2)24-20-13)11-25-12-18(23)22-9-7-21(8-10-22)16-5-3-15(19)4-6-16/h3-6H,7-12H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 363.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2533624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).