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

C19H22FN3O3S — CID 30752824

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
SMILESCc1noc(C)c1CSCC(=O)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H22FN3O3S/c1-13-16(14(2)26-21-13)11-27-12-18(24)22-7-9-23(10-8-22)19(25)15-5-3-4-6-17(15)20/h3-6H,7-12H2,1-2H3
InChIKeyPIRACRJBTLNUAR-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.65
Rot. Bonds5

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

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone (PubChem CID 30752824) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
PubChem CID30752824
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
SMILESCc1noc(C)c1CSCC(=O)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H22FN3O3S/c1-13-16(14(2)26-21-13)11-27-12-18(24)22-7-9-23(10-8-22)19(25)15-5-3-4-6-17(15)20/h3-6H,7-12H2,1-2H3
InChIKeyPIRACRJBTLNUAR-UHFFFAOYSA-N
XLogP2.65
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 60623823
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 60623834
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 34652588
1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
CID 84603688
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
CID 86873492
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
CID 78898738
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 86980040
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 8897600
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 39951683
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 31114163
N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 86877505
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114680018

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone (CID 30752824) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone is Cc1noc(C)c1CSCC(=O)N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is PIRACRJBTLNUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-13-16(14(2)26-21-13)11-27-12-18(24)22-7-9-23(10-8-22)19(25)15-5-3-4-6-17(15)20/h3-6H,7-12H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 391.47 g/mol, XLogP of 2.65, 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-(2-fluorobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 30752824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).