2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide

C13H11N3O3S — CID 154837909

IUPAC2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
SMILESCC(C#N)C(=O)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C13H11N3O3S/c1-7(6-14)12(17)16-13-15-8-4-9-10(5-11(8)20-13)19-3-2-18-9/h4-5,7H,2-3H2,1H3,(H,15,16,17)
InChIKeyUCAAJWTWROTXHW-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.17
Rot. Bonds2

About 2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide

2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide (PubChem CID 154837909) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
PubChem CID154837909
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
SMILESCC(C#N)C(=O)Nc1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C13H11N3O3S/c1-7(6-14)12(17)16-13-15-8-4-9-10(5-11(8)20-13)19-3-2-18-9/h4-5,7H,2-3H2,1H3,(H,15,16,17)
InChIKeyUCAAJWTWROTXHW-UHFFFAOYSA-N
XLogP2.17
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methylbutanamide
CID 24626023
(2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
CID 92830094
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methoxy-3-methylbutanamide
CID 154839464
N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 42146259
N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 42146299
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 5310257
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 18164879
N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 42146301
N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 42146145
(2R)-2-acetamido-2-cyclopentyl-N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 97027788
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N'-propan-2-yloxamide
CID 154847688
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-methylsulfanylbenzamide
CID 7565461

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide?
The IUPAC name of 2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide (CID 154837909) is 2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide is CC(C#N)C(=O)Nc1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of 2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide?
The InChIKey is UCAAJWTWROTXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-7(6-14)12(17)16-13-15-8-4-9-10(5-11(8)20-13)19-3-2-18-9/h4-5,7H,2-3H2,1H3,(H,15,16,17).
What are the key properties of 2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide?
2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide has a molecular weight of 289.32 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide is sourced from PubChem (CID 154837909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).