N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide

C12H11N3O3S2 — CID 673545

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C12H11N3O3S2/c1-2-19-12-15-14-11(20-12)13-10(16)7-3-4-8-9(5-7)18-6-17-8/h3-5H,2,6H2,1H3,(H,13,14,16)
InChIKeySWDXPWMOFLCDHW-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.63
Rot. Bonds4

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 673545) has the molecular formula C12H11N3O3S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID673545
Molecular FormulaC12H11N3O3S2
Molecular Weight309.37 g/mol
Exact Mass309.02
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C12H11N3O3S2/c1-2-19-12-15-14-11(20-12)13-10(16)7-3-4-8-9(5-7)18-6-17-8/h3-5H,2,6H2,1H3,(H,13,14,16)
InChIKeySWDXPWMOFLCDHW-UHFFFAOYSA-N
XLogP2.63
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1447082
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 2162155
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 3148009
N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3459285
Methyl 2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 8438747
Ethyl 2-((5-(benzo[d][1,3]dioxole-5-carboxamido)-1,3,4-thiadiazol-2-yl)thio)propanoate
CID 16194842
3,4-dimethoxy-N-[5-(thien-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1272394
3,4-diethoxy-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)benzamide
CID 847027
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501883
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 3151961
2-(3,4-dimethoxyphenyl)-N-{5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 3158281
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4800113

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide (CID 673545) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide is CCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is SWDXPWMOFLCDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S2/c1-2-19-12-15-14-11(20-12)13-10(16)7-3-4-8-9(5-7)18-6-17-8/h3-5H,2,6H2,1H3,(H,13,14,16).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 673545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).