1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one

C24H26N2O2S — CID 141141992

IUPAC1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one
SMILESCCCCOc1ccc(Cc2cncs2)c2c1N(Cc1ccccc1)C(=O)CC2
InChIInChI=1S/C24H26N2O2S/c1-2-3-13-28-22-11-9-19(14-20-15-25-17-29-20)21-10-12-23(27)26(24(21)22)16-18-7-5-4-6-8-18/h4-9,11,15,17H,2-3,10,12-14,16H2,1H3
InChIKeyQJPSZJLWXLUQMA-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.39
Rot. Bonds8

About 1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one

1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one (PubChem CID 141141992) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one
PubChem CID141141992
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one
SMILESCCCCOc1ccc(Cc2cncs2)c2c1N(Cc1ccccc1)C(=O)CC2
InChIInChI=1S/C24H26N2O2S/c1-2-3-13-28-22-11-9-19(14-20-15-25-17-29-20)21-10-12-23(27)26(24(21)22)16-18-7-5-4-6-8-18/h4-9,11,15,17H,2-3,10,12-14,16H2,1H3
InChIKeyQJPSZJLWXLUQMA-UHFFFAOYSA-N
XLogP5.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(8-methoxy-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-(2-methyl-1,3-thiazol-5-yl)methanone
CID 53579272
[2-(2-fluorophenyl)-1,3-thiazol-5-yl]-(8-methoxy-5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 56445071
4-Benzyl-6,9-diethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one
CID 58722876
4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 90007665
3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide
CID 90007736
6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-(1,3-thiazol-2-ylmethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 126587336
1-Benzyl-8-phenylmethoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one
CID 141141984
1-[6-(5-Phenyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 141272464
4-Benzyl-6,9-dimethyl-8-(1,3-thiazol-2-yl)-2,3-dihydropyrido[2,3-g][1,4]benzoxazin-7-one
CID 143071026
N-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-7,8-dihydro-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 145277433
3-(8-methoxy-2-methyl-5-quinolinyl)-1-methyl-6-(1,3-thiazol-5-ylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one
CID 26221066
6-Methyl-4-[(5-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 42599751

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one (CID 141141992) is 1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one is CCCCOc1ccc(Cc2cncs2)c2c1N(Cc1ccccc1)C(=O)CC2.
What is the InChIKey of 1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one?
The InChIKey is QJPSZJLWXLUQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-2-3-13-28-22-11-9-19(14-20-15-25-17-29-20)21-10-12-23(27)26(24(21)22)16-18-7-5-4-6-8-18/h4-9,11,15,17H,2-3,10,12-14,16H2,1H3.
What are the key properties of 1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one?
1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one has a molecular weight of 406.55 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-butoxy-5-(1,3-thiazol-5-ylmethyl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 141141992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).