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

C19H17N3O3S2 — CID 3463881

IUPACN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(CSc2nnc(NC(=O)C3COc4ccccc4O3)s2)cc1
InChIInChI=1S/C19H17N3O3S2/c1-12-6-8-13(9-7-12)11-26-19-22-21-18(27-19)20-17(23)16-10-24-14-4-2-3-5-15(14)25-16/h2-9,16H,10-11H2,1H3,(H,20,21,23)
InChIKeyJUBTUCHFILCWNY-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.92
Rot. Bonds5

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

N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3463881) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3463881
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC NameN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(CSc2nnc(NC(=O)C3COc4ccccc4O3)s2)cc1
InChIInChI=1S/C19H17N3O3S2/c1-12-6-8-13(9-7-12)11-26-19-22-21-18(27-19)20-17(23)16-10-24-14-4-2-3-5-15(14)25-16/h2-9,16H,10-11H2,1H3,(H,20,21,23)
InChIKeyJUBTUCHFILCWNY-UHFFFAOYSA-N
XLogP3.92
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3282605
N-{5-[(2,4-dichlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 3409264
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-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2950293
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2901203
N-{5-[(1-naphthylmethyl)thio]-1,3,4-thiadiazol-2-yl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2941250
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2967150
N-{5-[(2-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 3399308
2-(4-fluorophenoxy)-N-(5-{[(3-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)acetamide
CID 1265464
N-{5-[(2-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2-(2-methylphenoxy)acetamide
CID 1921329
N-{5-[(2-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2-(4-fluorophenoxy)acetamide
CID 3372568

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3463881) is N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(CSc2nnc(NC(=O)C3COc4ccccc4O3)s2)cc1.
What is the InChIKey of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is JUBTUCHFILCWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-12-6-8-13(9-7-12)11-26-19-22-21-18(27-19)20-17(23)16-10-24-14-4-2-3-5-15(14)25-16/h2-9,16H,10-11H2,1H3,(H,20,21,23).
What are the key properties of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3463881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).