3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one

C15H20N2O3S — CID 81465641

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
SMILESO=C(CCSc1ccc2c(c1)OCCO2)N1CCNCC1
InChIInChI=1S/C15H20N2O3S/c18-15(17-6-4-16-5-7-17)3-10-21-12-1-2-13-14(11-12)20-9-8-19-13/h1-2,11,16H,3-10H2
InChIKeyTUQKMDOXHFGDBX-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.37
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one (PubChem CID 81465641) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
PubChem CID81465641
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
SMILESO=C(CCSc1ccc2c(c1)OCCO2)N1CCNCC1
InChIInChI=1S/C15H20N2O3S/c18-15(17-6-4-16-5-7-17)3-10-21-12-1-2-13-14(11-12)20-9-8-19-13/h1-2,11,16H,3-10H2
InChIKeyTUQKMDOXHFGDBX-UHFFFAOYSA-N
XLogP1.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119401910
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119472207
(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112400
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
CID 90648512
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide
CID 119452447
7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175646399
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride
CID 120816468
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388063
4-(4-chlorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 4851834
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 119436456
1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 17428503
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one (CID 81465641) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one is O=C(CCSc1ccc2c(c1)OCCO2)N1CCNCC1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one?
The InChIKey is TUQKMDOXHFGDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-15(17-6-4-16-5-7-17)3-10-21-12-1-2-13-14(11-12)20-9-8-19-13/h1-2,11,16H,3-10H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one has a molecular weight of 308.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 81465641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).