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

C26H31N5OS — CID 6489360

IUPAC2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCn1c(SCc2ccccc2)nnc1C1CCCN(CC(=O)N2CCCc3ccccc32)C1
InChIInChI=1S/C26H31N5OS/c1-29-25(27-28-26(29)33-19-20-9-3-2-4-10-20)22-13-7-15-30(17-22)18-24(32)31-16-8-12-21-11-5-6-14-23(21)31/h2-6,9-11,14,22H,7-8,12-13,15-19H2,1H3
InChIKeyVMUVIEVVLCJICO-UHFFFAOYSA-N
MW461.64 g/mol
LogP4.27
Rot. Bonds6

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

2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 6489360) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is 2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID6489360
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC Name2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCn1c(SCc2ccccc2)nnc1C1CCCN(CC(=O)N2CCCc3ccccc32)C1
InChIInChI=1S/C26H31N5OS/c1-29-25(27-28-26(29)33-19-20-9-3-2-4-10-20)22-13-7-15-30(17-22)18-24(32)31-16-8-12-21-11-5-6-14-23(21)31/h2-6,9-11,14,22H,7-8,12-13,15-19H2,1H3
InChIKeyVMUVIEVVLCJICO-UHFFFAOYSA-N
XLogP4.27
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 6489376
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
2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole
CID 26344569
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
(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium
CID 7226959
[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 3231987
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 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) is 2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is Cn1c(SCc2ccccc2)nnc1C1CCCN(CC(=O)N2CCCc3ccccc32)C1.
What is the InChIKey of 2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is VMUVIEVVLCJICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-29-25(27-28-26(29)33-19-20-9-3-2-4-10-20)22-13-7-15-30(17-22)18-24(32)31-16-8-12-21-11-5-6-14-23(21)31/h2-6,9-11,14,22H,7-8,12-13,15-19H2,1H3.
What are the key properties of 2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 461.64 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 6489360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).