N-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride

C13H15ClN4O3S — CID 42914746

IUPACN-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride
SMILESCl.[H]/N=c1\sc(CC)nn1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N4O3S.ClH/c1-2-12-16-17(13(14)21-12)6-11(18)15-8-3-4-9-10(5-8)20-7-19-9;/h3-5,14H,2,6-7H2,1H3,(H,15,18);1H/b14-13-;
InChIKeyAVHRVCMPKHNRQZ-HPWRNOGASA-N
MW342.81 g/mol
LogP1.78
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride

N-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride (PubChem CID 42914746) has the molecular formula C13H15ClN4O3S and a molecular weight of 342.81 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride
PubChem CID42914746
Molecular FormulaC13H15ClN4O3S
Molecular Weight342.81 g/mol
Exact Mass342.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride
SMILESCl.[H]/N=c1\sc(CC)nn1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N4O3S.ClH/c1-2-12-16-17(13(14)21-12)6-11(18)15-8-3-4-9-10(5-8)20-7-19-9;/h3-5,14H,2,6-7H2,1H3,(H,15,18);1H/b14-13-;
InChIKeyAVHRVCMPKHNRQZ-HPWRNOGASA-N
XLogP1.78
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
CID 2379667
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CID 94946290
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
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N-(1,3-benzodioxol-5-yl)-2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4160363
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CID 2148327
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CID 2660680
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CID 1101533
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CID 7672290
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CID 2488042
N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 91906318
N-(1,3-benzodioxol-5-yl)-5-ethylthiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride (CID 42914746) is N-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride is Cl.[H]/N=c1\sc(CC)nn1CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride?
The InChIKey is AVHRVCMPKHNRQZ-HPWRNOGASA-N. The full InChI is InChI=1S/C13H14N4O3S.ClH/c1-2-12-16-17(13(14)21-12)6-11(18)15-8-3-4-9-10(5-8)20-7-19-9;/h3-5,14H,2,6-7H2,1H3,(H,15,18);1H/b14-13-;.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride?
N-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride has a molecular weight of 342.81 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride is sourced from PubChem (CID 42914746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).