N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide

C18H16N2O4S — CID 22514919

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCCO2)n1sc2ccccc2c1=O
InChIInChI=1S/C18H16N2O4S/c1-11(20-18(22)13-4-2-3-5-16(13)25-20)17(21)19-12-6-7-14-15(10-12)24-9-8-23-14/h2-7,10-11H,8-9H2,1H3,(H,19,21)
InChIKeyXPYGPNJLOZYYJO-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.03
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 22514919) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID22514919
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCCO2)n1sc2ccccc2c1=O
InChIInChI=1S/C18H16N2O4S/c1-11(20-18(22)13-4-2-3-5-16(13)25-20)17(21)19-12-6-7-14-15(10-12)24-9-8-23-14/h2-7,10-11H,8-9H2,1H3,(H,19,21)
InChIKeyXPYGPNJLOZYYJO-UHFFFAOYSA-N
XLogP3.03
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
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CID 7632540
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diphenylacetamide
CID 872269
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030532
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 55441421
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(quinazolin-4-ylamino)propanamide
CID 110437297
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7421279
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide
CID 1149424
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
CID 28935072
2-(2-benzylazetidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 167848545
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide (CID 22514919) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide is CC(C(=O)Nc1ccc2c(c1)OCCO2)n1sc2ccccc2c1=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is XPYGPNJLOZYYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-11(20-18(22)13-4-2-3-5-16(13)25-20)17(21)19-12-6-7-14-15(10-12)24-9-8-23-14/h2-7,10-11H,8-9H2,1H3,(H,19,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 356.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 22514919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).