2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C16H18N4O3S — CID 649331

IUPAC2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CSc1nnnn1C1CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H18N4O3S/c21-13(11-5-6-14-15(9-11)23-8-7-22-14)10-24-16-17-18-19-20(16)12-3-1-2-4-12/h5-6,9,12H,1-4,7-8,10H2
InChIKeyMLFNXCDIELDJPL-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.53
Rot. Bonds5

About 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 649331) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID649331
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CSc1nnnn1C1CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H18N4O3S/c21-13(11-5-6-14-15(9-11)23-8-7-22-14)10-24-16-17-18-19-20(16)12-3-1-2-4-12/h5-6,9,12H,1-4,7-8,10H2
InChIKeyMLFNXCDIELDJPL-UHFFFAOYSA-N
XLogP2.53
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 3152695
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 645195
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 651372
2-(1-Cyclohexyl-1H-tetrazol-5-ylsulfanyl)-1-(3-methoxy-phenyl)-ethanone
CID 1440817
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2962925
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(1-propan-2-yl-5-tetrazolyl)thio]ethanone
CID 3212965
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 653053
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 3212920
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 3215013
Cathepsin X inhibitor Z9
CID 4819173
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 162649497
[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate
CID 2814351

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 649331) is 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is O=C(CSc1nnnn1C1CCCC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is MLFNXCDIELDJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-13(11-5-6-14-15(9-11)23-8-7-22-14)10-24-16-17-18-19-20(16)12-3-1-2-4-12/h5-6,9,12H,1-4,7-8,10H2.
What are the key properties of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 346.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 649331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).