2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile

C23H21FN4O2S — CID 1450430

IUPAC2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C#N)cc2c1
InChIInChI=1S/C23H21FN4O2S/c1-30-20-6-7-21-16(13-20)12-17(14-25)23(26-21)31-15-22(29)28-10-8-27(9-11-28)19-4-2-18(24)3-5-19/h2-7,12-13H,8-11,15H2,1H3
InChIKeyRBLHHCSNPJTWTO-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.70
Rot. Bonds5

About 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile

2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile (PubChem CID 1450430) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile
PubChem CID1450430
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C#N)cc2c1
InChIInChI=1S/C23H21FN4O2S/c1-30-20-6-7-21-16(13-20)12-17(14-25)23(26-21)31-15-22(29)28-10-8-27(9-11-28)19-4-2-18(24)3-5-19/h2-7,12-13H,8-11,15H2,1H3
InChIKeyRBLHHCSNPJTWTO-UHFFFAOYSA-N
XLogP3.70
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile with MolForge

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Related Compounds

Ethanamine, N,N-dimethyl-2-((3-(2-methoxyphenyl)-2-quinolinyl)thio)-, monohydrochloride
CID 3069816
N-cyclopentyl-2-[(6-methoxy-3-methyl-2-quinolinyl)thio]acetamide
CID 862401
6-Methoxy-2-methylsulfanylquinoline-3-carbonitrile
CID 865458
2-{[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 1239697
2-Ethylsulfanyl-6-methoxy-quinoline-3-carbonitrile
CID 865459
6,7-Dimethoxy-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-quinoline-3-carbonitrile
CID 1450753
2-[3-(4-methoxyphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride
CID 13200248
3-(3-Butyl-6-Methoxy-2-Methyl-Quinolin-4-Yl)sulfanylpropanenitrile
CID 1942420
2-[(3-cyano-6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 644695
2-(3-Cyano-6-methoxy-quinolin-2-ylsulfanyl)-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-acetamide
CID 644935
2-(2-Azepan-1-yl-2-oxo-ethylsulfanyl)-6-ethoxy-quinoline-3-carbonitrile
CID 645085
2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 645967

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile (CID 1450430) is 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile is COc1ccc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C#N)cc2c1.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile?
The InChIKey is RBLHHCSNPJTWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-30-20-6-7-21-16(13-20)12-17(14-25)23(26-21)31-15-22(29)28-10-8-27(9-11-28)19-4-2-18(24)3-5-19/h2-7,12-13H,8-11,15H2,1H3.
What are the key properties of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile?
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile has a molecular weight of 436.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 1450430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).