2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C27H24F2N4OS — CID 46357731

IUPAC2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2nc1Cc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C27H24F2N4OS/c28-20-11-9-19(10-12-20)17-24-27(31-23-7-3-2-6-22(23)30-24)35-18-26(34)33-15-13-32(14-16-33)25-8-4-1-5-21(25)29/h1-12H,13-18H2
InChIKeyURQCPELPPGZSDZ-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.94
Rot. Bonds6

About 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 46357731) has the molecular formula C27H24F2N4OS and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID46357731
Molecular FormulaC27H24F2N4OS
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2nc1Cc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C27H24F2N4OS/c28-20-11-9-19(10-12-20)17-24-27(31-23-7-3-2-6-22(23)30-24)35-18-26(34)33-15-13-32(14-16-33)25-8-4-1-5-21(25)29/h1-12H,13-18H2
InChIKeyURQCPELPPGZSDZ-UHFFFAOYSA-N
XLogP4.94
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
CID 37405024
N-(4-fluorophenyl)-N-methyl-2-[3-[(4-methylphenyl)methyl]quinoxalin-2-yl]sulfanylacetamide
CID 46357625
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40673693
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylethanone
CID 24585532
3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109021197
4-fluoro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 26590726
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 46607587
2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 27927259
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 17423624
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 34646425
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1200847

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 46357731) is 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is O=C(CSc1nc2ccccc2nc1Cc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is URQCPELPPGZSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4OS/c28-20-11-9-19(10-12-20)17-24-27(31-23-7-3-2-6-22(23)30-24)35-18-26(34)33-15-13-32(14-16-33)25-8-4-1-5-21(25)29/h1-12H,13-18H2.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 490.58 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46357731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).