3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one

C15H17N5O3S — CID 122137219

IUPAC3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one
SMILESO=C1NCCCCC1Sc1nnnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N5O3S/c21-14-13(3-1-2-6-16-14)24-15-17-18-19-20(15)10-4-5-11-12(9-10)23-8-7-22-11/h4-5,9,13H,1-3,6-8H2,(H,16,21)
InChIKeyQZOPFYJXKPQQAR-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.19
Rot. Bonds3

About 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one

3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one (PubChem CID 122137219) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one
PubChem CID122137219
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one
SMILESO=C1NCCCCC1Sc1nnnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N5O3S/c21-14-13(3-1-2-6-16-14)24-15-17-18-19-20(15)10-4-5-11-12(9-10)23-8-7-22-11/h4-5,9,13H,1-3,6-8H2,(H,16,21)
InChIKeyQZOPFYJXKPQQAR-UHFFFAOYSA-N
XLogP1.19
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one
CID 42894818
N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175723
3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one
CID 47018283
3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one
CID 42930234
N-cyclopentyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175747
(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylcyclopentan-1-one
CID 2678514
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine
CID 133372880
2-(1-phenyltetrazol-5-yl)sulfanylcyclopentan-1-one
CID 4825695
1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine
CID 166217389
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175531
3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 24590219
(3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 40791691

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one?
The IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one (CID 122137219) is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one.
What is the SMILES notation for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one?
The canonical SMILES for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one is O=C1NCCCCC1Sc1nnnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one?
The InChIKey is QZOPFYJXKPQQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c21-14-13(3-1-2-6-16-14)24-15-17-18-19-20(15)10-4-5-11-12(9-10)23-8-7-22-11/h4-5,9,13H,1-3,6-8H2,(H,16,21).
What are the key properties of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one?
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one has a molecular weight of 347.40 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylazepan-2-one is sourced from PubChem (CID 122137219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).