N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C19H17N3O3S — CID 45270915

IUPACN-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cccc(C)c1-c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C19H17N3O3S/c1-11-4-3-5-12(2)16(11)18-21-22-19(26-18)20-17(23)13-6-7-14-15(10-13)25-9-8-24-14/h3-7,10H,8-9H2,1-2H3,(H,20,22,23)
InChIKeyUUUYZOZCHVWJEU-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.85
Rot. Bonds3

About N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 45270915) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID45270915
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cccc(C)c1-c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C19H17N3O3S/c1-11-4-3-5-12(2)16(11)18-21-22-19(26-18)20-17(23)13-6-7-14-15(10-13)25-9-8-24-14/h3-7,10H,8-9H2,1-2H3,(H,20,22,23)
InChIKeyUUUYZOZCHVWJEU-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-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Related Compounds

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45269218
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4800720
N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 45272639
N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45267483
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17398394
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7191037
4-methyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3621803
6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 56657925
N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 708615
N-(2-amino-6-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 43330066
N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 86852024

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 45270915) is N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cccc(C)c1-c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is UUUYZOZCHVWJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-11-4-3-5-12(2)16(11)18-21-22-19(26-18)20-17(23)13-6-7-14-15(10-13)25-9-8-24-14/h3-7,10H,8-9H2,1-2H3,(H,20,22,23).
What are the key properties of N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-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-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 45270915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).