2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone

C19H22FN3O3S — CID 134063520

IUPAC2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(SCC(=O)N2CCN(Cc3cc(C)no3)CC2)c(F)c1
InChIInChI=1S/C19H22FN3O3S/c1-13-9-16(26-21-13)11-22-5-7-23(8-6-22)19(25)12-27-18-4-3-15(14(2)24)10-17(18)20/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeySZOGJVAFHWMWRG-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.76
Rot. Bonds6

About 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone

2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 134063520) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
PubChem CID134063520
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(SCC(=O)N2CCN(Cc3cc(C)no3)CC2)c(F)c1
InChIInChI=1S/C19H22FN3O3S/c1-13-9-16(26-21-13)11-22-5-7-23(8-6-22)19(25)12-27-18-4-3-15(14(2)24)10-17(18)20/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeySZOGJVAFHWMWRG-UHFFFAOYSA-N
XLogP2.76
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone (CID 134063520) is 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone is CC(=O)c1ccc(SCC(=O)N2CCN(Cc3cc(C)no3)CC2)c(F)c1.
What is the InChIKey of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is SZOGJVAFHWMWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-13-9-16(26-21-13)11-22-5-7-23(8-6-22)19(25)12-27-18-4-3-15(14(2)24)10-17(18)20/h3-4,9-10H,5-8,11-12H2,1-2H3.
What are the key properties of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone?
2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 391.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134063520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).