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

C17H23N5O2S — CID 166217389

IUPAC1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine
SMILESc1cc2c(cc1-n1nnnc1SCCCN1CCCCC1)OCCO2
InChIInChI=1S/C17H23N5O2S/c1-2-7-21(8-3-1)9-4-12-25-17-18-19-20-22(17)14-5-6-15-16(13-14)24-11-10-23-15/h5-6,13H,1-4,7-12H2
InChIKeyBDLOPYMXVMSXDV-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.40
Rot. Bonds6

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

1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine (PubChem CID 166217389) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine.

Molecular Properties

Compound Name1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine
PubChem CID166217389
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine
SMILESc1cc2c(cc1-n1nnnc1SCCCN1CCCCC1)OCCO2
InChIInChI=1S/C17H23N5O2S/c1-2-7-21(8-3-1)9-4-12-25-17-18-19-20-22(17)14-5-6-15-16(13-14)24-11-10-23-15/h5-6,13H,1-4,7-12H2
InChIKeyBDLOPYMXVMSXDV-UHFFFAOYSA-N
XLogP2.40
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175723
3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 166208775
N-cyclopentyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175747
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 23905186
1-[2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethyl]piperidine
CID 8894975
1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole
CID 5063177
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1175731
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethylphenyl)ethanone
CID 1452307
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175531
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine
CID 133372880
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(4-ethoxyphenyl)ethanone
CID 3438973
1-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]piperidine
CID 86801024

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine?
The IUPAC name of 1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine (CID 166217389) is 1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine.
What is the SMILES notation for 1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine?
The canonical SMILES for 1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine is c1cc2c(cc1-n1nnnc1SCCCN1CCCCC1)OCCO2.
What is the InChIKey of 1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine?
The InChIKey is BDLOPYMXVMSXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-2-7-21(8-3-1)9-4-12-25-17-18-19-20-22(17)14-5-6-15-16(13-14)24-11-10-23-15/h5-6,13H,1-4,7-12H2.
What are the key properties of 1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine?
1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine has a molecular weight of 361.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine is sourced from PubChem (CID 166217389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).