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

C16H19N3O3S — CID 3282605

IUPACN-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)C2COc3ccccc3O2)s1
InChIInChI=1S/C16H19N3O3S/c1-3-10(4-2)15-18-19-16(23-15)17-14(20)13-9-21-11-7-5-6-8-12(11)22-13/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,19,20)
InChIKeyDAHLLWMPBZUWAP-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.22
Rot. Bonds5

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

N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3282605) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3282605
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)C2COc3ccccc3O2)s1
InChIInChI=1S/C16H19N3O3S/c1-3-10(4-2)15-18-19-16(23-15)17-14(20)13-9-21-11-7-5-6-8-12(11)22-13/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,19,20)
InChIKeyDAHLLWMPBZUWAP-UHFFFAOYSA-N
XLogP3.22
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(5-pentan-3-yl-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-Cyclohexyl-[1,3,4]thiadiazol-2-yl)-2-o-tolyloxy-acetamide
CID 929487
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
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenoxy)acetamide
CID 976078
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-phenoxypropanamide
CID 2932483
4-(2-methoxyphenoxy)-N-[5-(tetrahydro-2-furanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2956985
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3957929
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4354530
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 2973785
2-(2-methoxyphenoxy)-N-(5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl)acetamide
CID 1416454

Frequently Asked Questions

What is the IUPAC name of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3282605) is N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCC(CC)c1nnc(NC(=O)C2COc3ccccc3O2)s1.
What is the InChIKey of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DAHLLWMPBZUWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-3-10(4-2)15-18-19-16(23-15)17-14(20)13-9-21-11-7-5-6-8-12(11)22-13/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,19,20).
What are the key properties of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3282605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).