N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C19H16ClN3O4 — CID 100619235

IUPACN-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16ClN3O4/c1-23(19(24)13-5-6-15-16(10-13)26-8-7-25-15)11-17-21-18(22-27-17)12-3-2-4-14(20)9-12/h2-6,9-10H,7-8,11H2,1H3
InChIKeyKRQVWNJPXNVENP-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.43
Rot. Bonds4

About N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 100619235) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID100619235
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC NameN-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16ClN3O4/c1-23(19(24)13-5-6-15-16(10-13)26-8-7-25-15)11-17-21-18(22-27-17)12-3-2-4-14(20)9-12/h2-6,9-10H,7-8,11H2,1H3
InChIKeyKRQVWNJPXNVENP-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 6485272
3-chloro-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzamide
CID 50874619
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide
CID 50874602
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluoro-N-methylbenzamide
CID 8835748
N,3,4-trimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 6462643
N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100706341
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
[4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate
CID 8894691
N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100706328
2-chloro-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 6471652
N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835651
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(dimethylsulfamoyl)-N-methylmethanamine
CID 126819172

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 100619235) is N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is KRQVWNJPXNVENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-23(19(24)13-5-6-15-16(10-13)26-8-7-25-15)11-17-21-18(22-27-17)12-3-2-4-14(20)9-12/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 385.81 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 100619235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).