N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C26H19Cl2N3O5 — CID 11606121

IUPACN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H19Cl2N3O5/c1-14-22(24(31-36-14)23-17(27)6-4-7-18(23)28)26(33)30-19-8-3-2-5-16(19)25(32)29-12-15-9-10-20-21(11-15)35-13-34-20/h2-11H,12-13H2,1H3,(H,29,32)(H,30,33)
InChIKeyINOXYKYUGVSEAJ-UHFFFAOYSA-N
MW524.36 g/mol
LogP5.87
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 11606121) has the molecular formula C26H19Cl2N3O5 and a molecular weight of 524.36 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID11606121
Molecular FormulaC26H19Cl2N3O5
Molecular Weight524.36 g/mol
Exact Mass523.07
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H19Cl2N3O5/c1-14-22(24(31-36-14)23-17(27)6-4-7-18(23)28)26(33)30-19-8-3-2-5-16(19)25(32)29-12-15-9-10-20-21(11-15)35-13-34-20/h2-11H,12-13H2,1H3,(H,29,32)(H,30,33)
InChIKeyINOXYKYUGVSEAJ-UHFFFAOYSA-N
XLogP5.87
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.36
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4,5-dimethoxybenzoate
CID 1044810
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamide
CID 1022785
N-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-3-isoxazolecarboxamide
CID 1093879
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1119212
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2162375
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3329236
5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide
CID 10415364
5-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide
CID 44394930
5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide
CID 44394947
N-(1,3-benzodioxol-5-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1119211
(3-Azepan-1-yl-propyl)-benzo[1,3]dioxol-5-ylmethyl-[3-(2-chloro-phenyl)-isoxazol-5-yl]-amine
CID 12018757
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide
CID 1093844

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 11606121) is N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is INOXYKYUGVSEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O5/c1-14-22(24(31-36-14)23-17(27)6-4-7-18(23)28)26(33)30-19-8-3-2-5-16(19)25(32)29-12-15-9-10-20-21(11-15)35-13-34-20/h2-11H,12-13H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 524.36 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 11606121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).