N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H16ClN3O4 — CID 132658204

IUPACN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(Cc1nc(-c2ccccc2Cl)no1)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C19H16ClN3O4/c1-23(19(24)16-11-25-14-8-4-5-9-15(14)26-16)10-17-21-18(22-27-17)12-6-2-3-7-13(12)20/h2-9,16H,10-11H2,1H3
InChIKeyXOYNPTKYSMYNEM-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.19
Rot. Bonds4

About N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 132658204) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID132658204
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(Cc1nc(-c2ccccc2Cl)no1)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C19H16ClN3O4/c1-23(19(24)16-11-25-14-8-4-5-9-15(14)26-16)10-17-21-18(22-27-17)12-6-2-3-7-13(12)20/h2-9,16H,10-11H2,1H3
InChIKeyXOYNPTKYSMYNEM-UHFFFAOYSA-N
XLogP3.19
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide
CID 53277926
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-methylsulfonylpiperidine-3-carboxamide
CID 50945068
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethoxy-N-methylbenzamide
CID 50874671
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 50875111
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406948
(E)-3-(1,3-benzodioxol-5-yl)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
CID 99997340
2,4-dichloro-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzamide
CID 50874541
(2R)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylpropanamide
CID 97498518
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-(4-methylphenyl)urea
CID 27261038
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
(2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 97267523
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51298845

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 132658204) is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)C1COc2ccccc2O1.
What is the InChIKey of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XOYNPTKYSMYNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-23(19(24)16-11-25-14-8-4-5-9-15(14)26-16)10-17-21-18(22-27-17)12-6-2-3-7-13(12)20/h2-9,16H,10-11H2,1H3.
What are the key properties of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 385.81 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 132658204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).