2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C20H17N3O3S2 — CID 2675990

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESN#CCCN(C(=O)CSc1nc2ccccc2s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17N3O3S2/c21-8-3-9-23(14-6-7-16-17(12-14)26-11-10-25-16)19(24)13-27-20-22-15-4-1-2-5-18(15)28-20/h1-2,4-7,12H,3,9-11,13H2
InChIKeyLZSOVAKBBMRSKN-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.11
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 2675990) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID2675990
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESN#CCCN(C(=O)CSc1nc2ccccc2s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17N3O3S2/c21-8-3-9-23(14-6-7-16-17(12-14)26-11-10-25-16)19(24)13-27-20-22-15-4-1-2-5-18(15)28-20/h1-2,4-7,12H,3,9-11,13H2
InChIKeyLZSOVAKBBMRSKN-UHFFFAOYSA-N
XLogP4.11
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 7756834
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 4875733
N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468688
N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785186
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7756907
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759410
2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
CID 89019397
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 2676008
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2676030
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate
CID 2676029
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 43853387

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 2675990) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is N#CCCN(C(=O)CSc1nc2ccccc2s1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is LZSOVAKBBMRSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c21-8-3-9-23(14-6-7-16-17(12-14)26-11-10-25-16)19(24)13-27-20-22-15-4-1-2-5-18(15)28-20/h1-2,4-7,12H,3,9-11,13H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 411.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 2675990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).