N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C14H13N3O3S2 — CID 4800113

IUPACN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC=CCSc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C14H13N3O3S2/c1-2-7-21-14-17-16-13(22-14)15-12(18)9-3-4-10-11(8-9)20-6-5-19-10/h2-4,8H,1,5-7H2,(H,15,16,18)
InChIKeyXZUHITZIRJWHPL-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.84
Rot. Bonds5

About N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 4800113) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID4800113
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC NameN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC=CCSc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C14H13N3O3S2/c1-2-7-21-14-17-16-13(22-14)15-12(18)9-3-4-10-11(8-9)20-6-5-19-10/h2-4,8H,1,5-7H2,(H,15,16,18)
InChIKeyXZUHITZIRJWHPL-UHFFFAOYSA-N
XLogP2.84
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 673545
3,4-diethoxy-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)benzamide
CID 847027
N-(5-(pentan-3-yl)-1,3,4-thiadiazol-2-yl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide
CID 2114670
2-(3,4-dimethoxyphenyl)-N-{5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 3158281
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4800977
N-(5-(methylthio)-1,3,4-thiadiazol-2-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 7096060
Ethyl 2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 8066052
N-(5-(isopropylthio)-1,3,4-thiadiazol-2-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 8438809
3,4-dimethoxy-N-{5-[(4-methylpiperidin-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 16017563
N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45267483

Frequently Asked Questions

What is the IUPAC name of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 4800113) is N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is C=CCSc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is XZUHITZIRJWHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c1-2-7-21-14-17-16-13(22-14)15-12(18)9-3-4-10-11(8-9)20-6-5-19-10/h2-4,8H,1,5-7H2,(H,15,16,18).
What are the key properties of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 4800113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).