N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C15H15N5O3S — CID 7785186

IUPACN-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESN#CCCN(C(=O)CSc1ncn[nH]1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H15N5O3S/c16-4-1-5-20(14(21)9-24-15-17-10-18-19-15)11-2-3-12-13(8-11)23-7-6-22-12/h2-3,8,10H,1,5-7,9H2,(H,17,18,19)
InChIKeyQMOMLVVRECMFGK-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.61
Rot. Bonds6

About N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 7785186) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID7785186
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC NameN-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESN#CCCN(C(=O)CSc1ncn[nH]1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H15N5O3S/c16-4-1-5-20(14(21)9-24-15-17-10-18-19-15)11-2-3-12-13(8-11)23-7-6-22-12/h2-3,8,10H,1,5-7,9H2,(H,17,18,19)
InChIKeyQMOMLVVRECMFGK-UHFFFAOYSA-N
XLogP1.61
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468688
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2675990
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 4875733
N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 8706051
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 9290069
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791776
2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7432989
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759410
[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] 4-formylbenzoate
CID 7966638
N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2374011
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2676150

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 7785186) is N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is N#CCCN(C(=O)CSc1ncn[nH]1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is QMOMLVVRECMFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c16-4-1-5-20(14(21)9-24-15-17-10-18-19-15)11-2-3-12-13(8-11)23-7-6-22-12/h2-3,8,10H,1,5-7,9H2,(H,17,18,19).
What are the key properties of N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 345.38 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 7785186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).