3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one

C20H23N3O3S — CID 90648512

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCSc1ccc2c(c1)OCCO2)N1CCC(c2ccncn2)CC1
InChIInChI=1S/C20H23N3O3S/c24-20(23-8-4-15(5-9-23)17-3-7-21-14-22-17)6-12-27-16-1-2-18-19(13-16)26-11-10-25-18/h1-3,7,13-15H,4-6,8-12H2
InChIKeyKTXDDLWUHFJCTF-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.14
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one (PubChem CID 90648512) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
PubChem CID90648512
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCSc1ccc2c(c1)OCCO2)N1CCC(c2ccncn2)CC1
InChIInChI=1S/C20H23N3O3S/c24-20(23-8-4-15(5-9-23)17-3-7-21-14-22-17)6-12-27-16-1-2-18-19(13-16)26-11-10-25-18/h1-3,7,13-15H,4-6,8-12H2
InChIKeyKTXDDLWUHFJCTF-UHFFFAOYSA-N
XLogP3.14
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one with MolForge

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119401910
(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112400
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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135111719
3-pyridin-3-yl-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
CID 118778975
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226313
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119472207
2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)ethanone
CID 77080783
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 119436456
7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175646399
2-(3-fluorophenyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)ethanone
CID 118775431

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one (CID 90648512) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one is O=C(CCSc1ccc2c(c1)OCCO2)N1CCC(c2ccncn2)CC1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one?
The InChIKey is KTXDDLWUHFJCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c24-20(23-8-4-15(5-9-23)17-3-7-21-14-22-17)6-12-27-16-1-2-18-19(13-16)26-11-10-25-18/h1-3,7,13-15H,4-6,8-12H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one has a molecular weight of 385.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 90648512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).