N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C13H13N3O3S — CID 3957929

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCc1nnc(NC(=O)C2COc3ccccc3O2)s1
InChIInChI=1S/C13H13N3O3S/c1-2-11-15-16-13(20-11)14-12(17)10-7-18-8-5-3-4-6-9(8)19-10/h3-6,10H,2,7H2,1H3,(H,14,16,17)
InChIKeyXFGZKGIFXJHZGU-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.88
Rot. Bonds3

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3957929) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3957929
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCc1nnc(NC(=O)C2COc3ccccc3O2)s1
InChIInChI=1S/C13H13N3O3S/c1-2-11-15-16-13(20-11)14-12(17)10-7-18-8-5-3-4-6-9(8)19-10/h3-6,10H,2,7H2,1H3,(H,14,16,17)
InChIKeyXFGZKGIFXJHZGU-UHFFFAOYSA-N
XLogP1.88
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethoxyphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 729595
N-{5-[(4-methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 3463881
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4385887
N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenoxy)acetamide
CID 929485
2-Methoxy-N-(5-phenoxymethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 652594
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 811240
{5-[2-(4-Methoxy-phenoxy)-acetylamino]-[1,3,4]thiadiazol-2-yl}-acetic acid ethyl ester
CID 1400074
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-phenoxypropanamide
CID 2932483
2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2948040
4-(2-methoxyphenoxy)-N-[5-(tetrahydro-2-furanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2956985
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3282605
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4354530

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3957929) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCc1nnc(NC(=O)C2COc3ccccc3O2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XFGZKGIFXJHZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-2-11-15-16-13(20-11)14-12(17)10-7-18-8-5-3-4-6-9(8)19-10/h3-6,10H,2,7H2,1H3,(H,14,16,17).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3957929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).