N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

C20H18N4O3S2 — CID 16599387

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2sc3ccccc3n12)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18N4O3S2/c25-18(21-8-7-13-5-6-15-16(11-13)27-10-9-26-15)12-28-19-22-23-20-24(19)14-3-1-2-4-17(14)29-20/h1-6,11H,7-10,12H2,(H,21,25)
InChIKeyIFHSBFXRZJKMOK-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.17
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (PubChem CID 16599387) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
PubChem CID16599387
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2sc3ccccc3n12)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18N4O3S2/c25-18(21-8-7-13-5-6-15-16(11-13)27-10-9-26-15)12-28-19-22-23-20-24(19)14-3-1-2-4-17(14)29-20/h1-6,11H,7-10,12H2,(H,21,25)
InChIKeyIFHSBFXRZJKMOK-UHFFFAOYSA-N
XLogP3.17
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide with MolForge

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Related Compounds

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 46606814
N-butyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612662
N-(3-methoxypropyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717885
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 16600197
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 41169977
N-cyclopropyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612839
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18141204
N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 736625
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24593246
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 16503463

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (CID 16599387) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is O=C(CSc1nnc2sc3ccccc3n12)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The InChIKey is IFHSBFXRZJKMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c25-18(21-8-7-13-5-6-15-16(11-13)27-10-9-26-15)12-28-19-22-23-20-24(19)14-3-1-2-4-17(14)29-20/h1-6,11H,7-10,12H2,(H,21,25).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide has a molecular weight of 426.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 16599387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).