N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C19H17N3O3S — CID 86852024

IUPACN-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)c3cccc4c3OCCO4)s2)c(C)c1
InChIInChI=1S/C19H17N3O3S/c1-11-6-7-13(12(2)10-11)18-21-22-19(26-18)20-17(23)14-4-3-5-15-16(14)25-9-8-24-15/h3-7,10H,8-9H2,1-2H3,(H,20,22,23)
InChIKeyYCUJWXDFYDDZME-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.85
Rot. Bonds3

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

N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 86852024) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID86852024
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)c3cccc4c3OCCO4)s2)c(C)c1
InChIInChI=1S/C19H17N3O3S/c1-11-6-7-13(12(2)10-11)18-21-22-19(26-18)20-17(23)14-4-3-5-15-16(14)25-9-8-24-15/h3-7,10H,8-9H2,1-2H3,(H,20,22,23)
InChIKeyYCUJWXDFYDDZME-UHFFFAOYSA-N
XLogP3.85
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-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

N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 167744287
N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 48585499
N-(2-amino-6-methylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614559
2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 99626923
N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45270915
2,4-dimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100644344
2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone
CID 105085688
N-(5-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 155977100
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-benzodioxole-4-carboxamide
CID 110699526
N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 48599164
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 136528043
N-[(2R)-1-amino-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95339712

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 86852024) is N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Cc1ccc(-c2nnc(NC(=O)c3cccc4c3OCCO4)s2)c(C)c1.
What is the InChIKey of N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is YCUJWXDFYDDZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-11-6-7-13(12(2)10-11)18-21-22-19(26-18)20-17(23)14-4-3-5-15-16(14)25-9-8-24-15/h3-7,10H,8-9H2,1-2H3,(H,20,22,23).
What are the key properties of N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 86852024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).