2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone

C20H23N5OS2 — CID 56579289

IUPAC2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCCC(c3nccs3)C2)cc1C
InChIInChI=1S/C20H23N5OS2/c1-14-5-6-17(10-15(14)2)25-13-22-23-20(25)28-12-18(26)24-8-3-4-16(11-24)19-21-7-9-27-19/h5-7,9-10,13,16H,3-4,8,11-12H2,1-2H3
InChIKeyGTFIQRNIWOSLGU-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.84
Rot. Bonds5

About 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 56579289) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
PubChem CID56579289
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC Name2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCCC(c3nccs3)C2)cc1C
InChIInChI=1S/C20H23N5OS2/c1-14-5-6-17(10-15(14)2)25-13-22-23-20(25)28-12-18(26)24-8-3-4-16(11-24)19-21-7-9-27-19/h5-7,9-10,13,16H,3-4,8,11-12H2,1-2H3
InChIKeyGTFIQRNIWOSLGU-UHFFFAOYSA-N
XLogP3.84
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 56533047
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 55504114
(3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 95348909
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 56579325
2-amino-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119873436
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 112810096
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 30697196
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46677215
(3-methylthiophen-2-yl)-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 127247570
6-methyl-2-[2-oxo-2-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyridazin-3-one
CID 124553977
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 30701751
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone
CID 39581526

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone (CID 56579289) is 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone is Cc1ccc(-n2cnnc2SCC(=O)N2CCCC(c3nccs3)C2)cc1C.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is GTFIQRNIWOSLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS2/c1-14-5-6-17(10-15(14)2)25-13-22-23-20(25)28-12-18(26)24-8-3-4-16(11-24)19-21-7-9-27-19/h5-7,9-10,13,16H,3-4,8,11-12H2,1-2H3.
What are the key properties of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 413.57 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 56579289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).