2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline

C21H22FN3S — CID 1369232

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline
SMILESCSc1cccc2c(C)cc(N3CCN(c4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C21H22FN3S/c1-15-14-20(23-21-18(15)4-3-5-19(21)26-2)25-12-10-24(11-13-25)17-8-6-16(22)7-9-17/h3-9,14H,10-13H2,1-2H3
InChIKeyQTIUZZLLZIITGT-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.73
Rot. Bonds3

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline

2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline (PubChem CID 1369232) has the molecular formula C21H22FN3S and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline
PubChem CID1369232
Molecular FormulaC21H22FN3S
Molecular Weight367.49 g/mol
Exact Mass367.15
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline
SMILESCSc1cccc2c(C)cc(N3CCN(c4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C21H22FN3S/c1-15-14-20(23-21-18(15)4-3-5-19(21)26-2)25-12-10-24(11-13-25)17-8-6-16(22)7-9-17/h3-9,14H,10-13H2,1-2H3
InChIKeyQTIUZZLLZIITGT-UHFFFAOYSA-N
XLogP4.73
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline (CID 1369232) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline is CSc1cccc2c(C)cc(N3CCN(c4ccc(F)cc4)CC3)nc12.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline?
The InChIKey is QTIUZZLLZIITGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3S/c1-15-14-20(23-21-18(15)4-3-5-19(21)26-2)25-12-10-24(11-13-25)17-8-6-16(22)7-9-17/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline?
2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline has a molecular weight of 367.49 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline is sourced from PubChem (CID 1369232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).