1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H21N5O3S — CID 29434803

IUPAC1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H21N5O3S/c1-15-5-2-3-6-16(15)25-14-21-22-20(25)29-13-18(26)23-8-10-24(11-9-23)19(27)17-7-4-12-28-17/h2-7,12,14H,8-11,13H2,1H3
InChIKeyYLJGHOFHLHBWBY-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.25
Rot. Bonds5

About 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 29434803) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID29434803
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H21N5O3S/c1-15-5-2-3-6-16(15)25-14-21-22-20(25)29-13-18(26)23-8-10-24(11-9-23)19(27)17-7-4-12-28-17/h2-7,12,14H,8-11,13H2,1H3
InChIKeyYLJGHOFHLHBWBY-UHFFFAOYSA-N
XLogP2.25
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]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-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2660030
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 84603821
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55839993
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17399314
1-(2,3-dihydroindol-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257775
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2382804
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 1452185
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2357611
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23915398
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23966626
4-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7257609
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone
CID 43812798

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 29434803) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is YLJGHOFHLHBWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-15-5-2-3-6-16(15)25-14-21-22-20(25)29-13-18(26)23-8-10-24(11-9-23)19(27)17-7-4-12-28-17/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 411.49 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 29434803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).