1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H28N4O3S — CID 53097512

IUPAC1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H28N4O3S/c1-2-25-20(16-8-9-17-18(14-16)28-13-7-12-27-17)22-23-21(25)29-15-19(26)24-10-5-3-4-6-11-24/h8-9,14H,2-7,10-13,15H2,1H3
InChIKeyXUHLSXLCOFMZHP-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.62
Rot. Bonds5

About 1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 53097512) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID53097512
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H28N4O3S/c1-2-25-20(16-8-9-17-18(14-16)28-13-7-12-27-17)22-23-21(25)29-15-19(26)24-10-5-3-4-6-11-24/h8-9,14H,2-7,10-13,15H2,1H3
InChIKeyXUHLSXLCOFMZHP-UHFFFAOYSA-N
XLogP3.62
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53097410
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 22587230
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 53097487
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95081124
1-(azepan-1-yl)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3931610
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53097507
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46673776
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 78774478
2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1150346
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 51293331
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071797
2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 2138959

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 53097512) is 1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XUHLSXLCOFMZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-2-25-20(16-8-9-17-18(14-16)28-13-7-12-27-17)22-23-21(25)29-15-19(26)24-10-5-3-4-6-11-24/h8-9,14H,2-7,10-13,15H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 416.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 53097512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).