1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone

C19H18F2N2O2S — CID 134059953

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H18F2N2O2S/c20-16-7-6-15(12-17(16)21)26-13-18(24)22-8-10-23(11-9-22)19(25)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyJJDHFZUYVVGYOU-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.04
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone

1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone (PubChem CID 134059953) has the molecular formula C19H18F2N2O2S and a molecular weight of 376.43 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone
PubChem CID134059953
Molecular FormulaC19H18F2N2O2S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H18F2N2O2S/c20-16-7-6-15(12-17(16)21)26-13-18(24)22-8-10-23(11-9-22)19(25)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyJJDHFZUYVVGYOU-UHFFFAOYSA-N
XLogP3.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 17428503
1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55657467
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 17479365
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone
CID 78848630
[4-(3,4-difluorophenyl)piperazin-1-yl]-phenylmethanone
CID 113081342
2-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide
CID 8926504
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 36615348
2-(3,4-difluorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029374
1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258744
N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide
CID 55634536

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone (CID 134059953) is 1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone is O=C(CSc1ccc(F)c(F)c1)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone?
The InChIKey is JJDHFZUYVVGYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2S/c20-16-7-6-15(12-17(16)21)26-13-18(24)22-8-10-23(11-9-22)19(25)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone?
1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone has a molecular weight of 376.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone is sourced from PubChem (CID 134059953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).