1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone

C21H19ClN2O2S — CID 55775034

IUPAC1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone
SMILESO=C(CSCc1coc(-c2ccccc2)n1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C21H19ClN2O2S/c22-17-8-9-19-16(11-17)7-4-10-24(19)20(25)14-27-13-18-12-26-21(23-18)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12H,4,7,10,13-14H2
InChIKeySMVYQSQMTIEPKT-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.21
Rot. Bonds5

About 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone

1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone (PubChem CID 55775034) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone
PubChem CID55775034
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone
SMILESO=C(CSCc1coc(-c2ccccc2)n1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C21H19ClN2O2S/c22-17-8-9-19-16(11-17)7-4-10-24(19)20(25)14-27-13-18-12-26-21(23-18)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12H,4,7,10,13-14H2
InChIKeySMVYQSQMTIEPKT-UHFFFAOYSA-N
XLogP5.21
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone with MolForge

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetate
CID 60611695
2-(2-phenyl-1,3-oxazol-4-yl)-1-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 55671842
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 120819308
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 119634555
2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-pyrrolidin-1-ylphenyl)acetamide
CID 55876338
6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 122113994
N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 56580153
N-phenyl-2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]acetamide
CID 55990346
2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 55630083
2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 78889229
7-chloro-N-phenyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69222522
(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 97087268

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone?
The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone (CID 55775034) is 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone is O=C(CSCc1coc(-c2ccccc2)n1)N1CCCc2cc(Cl)ccc21.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone?
The InChIKey is SMVYQSQMTIEPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-17-8-9-19-16(11-17)7-4-10-24(19)20(25)14-27-13-18-12-26-21(23-18)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12H,4,7,10,13-14H2.
What are the key properties of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone?
1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone has a molecular weight of 398.92 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone is sourced from PubChem (CID 55775034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).