1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H25N5O5S — CID 42903660

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C24H25N5O5S/c1-32-18-7-3-2-6-17(18)29-16-25-26-24(29)35-15-22(30)27-10-12-28(13-11-27)23(31)21-14-33-19-8-4-5-9-20(19)34-21/h2-9,16,21H,10-15H2,1H3
InChIKeyQFMTWPMLPHNQDT-UHFFFAOYSA-N
MW495.56 g/mol
LogP1.88
Rot. Bonds6

About 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 42903660) has the molecular formula C24H25N5O5S and a molecular weight of 495.56 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID42903660
Molecular FormulaC24H25N5O5S
Molecular Weight495.56 g/mol
Exact Mass495.16
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C24H25N5O5S/c1-32-18-7-3-2-6-17(18)29-16-25-26-24(29)35-15-22(30)27-10-12-28(13-11-27)23(31)21-14-33-19-8-4-5-9-20(19)34-21/h2-9,16,21H,10-15H2,1H3
InChIKeyQFMTWPMLPHNQDT-UHFFFAOYSA-N
XLogP1.88
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 55443620
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46417335
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2570953
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 30697196
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55839993
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 42903484
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 17337092
N-cyclohexyl-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4814851
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 17322150
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 84603821
methyl 4-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoate
CID 55326116
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 55313017

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 42903660) is 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QFMTWPMLPHNQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5S/c1-32-18-7-3-2-6-17(18)29-16-25-26-24(29)35-15-22(30)27-10-12-28(13-11-27)23(31)21-14-33-19-8-4-5-9-20(19)34-21/h2-9,16,21H,10-15H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 495.56 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 42903660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).