2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C20H22N6O3S — CID 2382804

IUPAC2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1
InChIInChI=1S/C20H22N6O3S/c1-14-5-6-16(15(2)12-14)26-20(21-22-23-26)30-13-18(27)24-7-9-25(10-8-24)19(28)17-4-3-11-29-17/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyMOGRPQPIIOBDQW-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.95
Rot. Bonds5

About 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 2382804) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID2382804
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1
InChIInChI=1S/C20H22N6O3S/c1-14-5-6-16(15(2)12-14)26-20(21-22-23-26)30-13-18(27)24-7-9-25(10-8-24)19(28)17-4-3-11-29-17/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyMOGRPQPIIOBDQW-UHFFFAOYSA-N
XLogP1.95
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2388605
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 649176
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 78754864
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 29434803
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461417
N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]furan-2-carbohydrazide
CID 7646637
2-(3-ethyl-7-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 649232
1-(2,4-dimethylphenyl)-5-[(3-methylphenyl)methylsulfanyl]tetrazole
CID 7352304
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41179801
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2525446
3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
CID 1291544
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2413074

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 2382804) is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is Cc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is MOGRPQPIIOBDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-14-5-6-16(15(2)12-14)26-20(21-22-23-26)30-13-18(27)24-7-9-25(10-8-24)19(28)17-4-3-11-29-17/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 426.50 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2382804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).