2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline

C23H27N3S — CID 23904953

IUPAC2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline
SMILESCSc1cccc2c(C)cc(N3CCN(c4cc(C)ccc4C)CC3)nc12
InChIInChI=1S/C23H27N3S/c1-16-8-9-17(2)20(14-16)25-10-12-26(13-11-25)22-15-18(3)19-6-5-7-21(27-4)23(19)24-22/h5-9,14-15H,10-13H2,1-4H3
InChIKeyRFCDTZGMSDEUMC-UHFFFAOYSA-N
MW377.56 g/mol
LogP5.21
Rot. Bonds3

About 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline

2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline (PubChem CID 23904953) has the molecular formula C23H27N3S and a molecular weight of 377.56 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline
PubChem CID23904953
Molecular FormulaC23H27N3S
Molecular Weight377.56 g/mol
Exact Mass377.19
IUPAC Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline
SMILESCSc1cccc2c(C)cc(N3CCN(c4cc(C)ccc4C)CC3)nc12
InChIInChI=1S/C23H27N3S/c1-16-8-9-17(2)20(14-16)25-10-12-26(13-11-25)22-15-18(3)19-6-5-7-21(27-4)23(19)24-22/h5-9,14-15H,10-13H2,1-4H3
InChIKeyRFCDTZGMSDEUMC-UHFFFAOYSA-N
XLogP5.21
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.56
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline (CID 23904953) is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline is CSc1cccc2c(C)cc(N3CCN(c4cc(C)ccc4C)CC3)nc12.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline?
The InChIKey is RFCDTZGMSDEUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3S/c1-16-8-9-17(2)20(14-16)25-10-12-26(13-11-25)22-15-18(3)19-6-5-7-21(27-4)23(19)24-22/h5-9,14-15H,10-13H2,1-4H3.
What are the key properties of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline?
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline has a molecular weight of 377.56 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methyl-8-methylsulfanylquinoline is sourced from PubChem (CID 23904953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).