[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium

C20H22N3O3S+ — CID 9047938

IUPAC[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O3S/c1-13(20-22-15-5-3-4-6-18(15)27-20)23(2)12-19(24)21-14-7-8-16-17(11-14)26-10-9-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,24)/p+1/t13-/m1/s1
InChIKeyFDFXWENCXRLCIW-CYBMUJFWSA-O
MW384.48 g/mol
LogP2.28
Rot. Bonds5

About [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium (PubChem CID 9047938) has the molecular formula C20H22N3O3S+ and a molecular weight of 384.48 g/mol. Its IUPAC name is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium
PubChem CID9047938
Molecular FormulaC20H22N3O3S+
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O3S/c1-13(20-22-15-5-3-4-6-18(15)27-20)23(2)12-19(24)21-14-7-8-16-17(11-14)26-10-9-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,24)/p+1/t13-/m1/s1
InChIKeyFDFXWENCXRLCIW-CYBMUJFWSA-O
XLogP2.28
TPSA64.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9047983
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047498
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047405
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 9048484
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]-methylazanium
CID 9047514
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 9047486
(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7732271
N-(1,3-benzodioxol-5-yl)-2-[1,3-benzothiazol-2-yl(methyl)amino]acetamide
CID 90605436
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium
CID 9047473
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 9048133
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium
CID 9048741

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium (CID 9047938) is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium is C[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium?
The InChIKey is FDFXWENCXRLCIW-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H21N3O3S/c1-13(20-22-15-5-3-4-6-18(15)27-20)23(2)12-19(24)21-14-7-8-16-17(11-14)26-10-9-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,24)/p+1/t13-/m1/s1.
What are the key properties of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium?
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium has a molecular weight of 384.48 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9047938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).