1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C21H29N5OS — CID 6489362

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCCSc1nnc(C2CCCN(CC(=O)N3CCCc4ccccc43)C2)n1C
InChIInChI=1S/C21H29N5OS/c1-3-28-21-23-22-20(24(21)2)17-10-6-12-25(14-17)15-19(27)26-13-7-9-16-8-4-5-11-18(16)26/h4-5,8,11,17H,3,6-7,9-10,12-15H2,1-2H3
InChIKeyDVDFZQWVXLVBLA-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.09
Rot. Bonds5

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 6489362) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID6489362
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCCSc1nnc(C2CCCN(CC(=O)N3CCCc4ccccc43)C2)n1C
InChIInChI=1S/C21H29N5OS/c1-3-28-21-23-22-20(24(21)2)17-10-6-12-25(14-17)15-19(27)26-13-7-9-16-8-4-5-11-18(16)26/h4-5,8,11,17H,3,6-7,9-10,12-15H2,1-2H3
InChIKeyDVDFZQWVXLVBLA-UHFFFAOYSA-N
XLogP3.09
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 6489360
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone
CID 7451154
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 60645184
2-[3-(1-aminoethyl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 119925626
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 16502774
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
1-(2,3-dihydroindol-1-yl)-2-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 129402938
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 78789991
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 42947360
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864633
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 26518777
2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 21373800

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 6489362) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is CCSc1nnc(C2CCCN(CC(=O)N3CCCc4ccccc43)C2)n1C.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is DVDFZQWVXLVBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-3-28-21-23-22-20(24(21)2)17-10-6-12-25(14-17)15-19(27)26-13-7-9-16-8-4-5-11-18(16)26/h4-5,8,11,17H,3,6-7,9-10,12-15H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 399.56 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 6489362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).