N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C20H16Cl2N2O5 — CID 3329236

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1c(Cl)cc(-c2noc(C)c2C(=O)NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C20H16Cl2N2O5/c1-10-17(18(24-29-10)12-6-13(21)19(26-2)14(22)7-12)20(25)23-8-11-3-4-15-16(5-11)28-9-27-15/h3-7H,8-9H2,1-2H3,(H,23,25)
InChIKeyHIDIBUHVARWQKY-UHFFFAOYSA-N
MW435.26 g/mol
LogP4.62
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 3329236) has the molecular formula C20H16Cl2N2O5 and a molecular weight of 435.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID3329236
Molecular FormulaC20H16Cl2N2O5
Molecular Weight435.26 g/mol
Exact Mass434.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1c(Cl)cc(-c2noc(C)c2C(=O)NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C20H16Cl2N2O5/c1-10-17(18(24-29-10)12-6-13(21)19(26-2)14(22)7-12)20(25)23-8-11-3-4-15-16(5-11)28-9-27-15/h3-7H,8-9H2,1-2H3,(H,23,25)
InChIKeyHIDIBUHVARWQKY-UHFFFAOYSA-N
XLogP4.62
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(benzo[d][1,3]dioxol-5-yl)-5-methyl-3-phenylisoxazolo[4,5-c]pyridin-4(5H)-one
CID 22015572
n-(2-{[(1,3-Benzodioxol-5-ylmethyl)amino]carbonyl}phenyl)-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide
CID 11606121
(3-Azepan-1-yl-propyl)-benzo[1,3]dioxol-5-ylmethyl-[3-(3-chloro-phenyl)-isoxazol-5-yl]-amine
CID 12018758
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamide
CID 1022785
[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
3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-propan-2-yl-1,2-oxazole-4-carboxamide
CID 3540827
3-(3,5-dichloro-4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 3540828
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-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide
CID 44394947
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1241138
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;hydrochloride
CID 16192782

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 3329236) is N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is COc1c(Cl)cc(-c2noc(C)c2C(=O)NCc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is HIDIBUHVARWQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O5/c1-10-17(18(24-29-10)12-6-13(21)19(26-2)14(22)7-12)20(25)23-8-11-3-4-15-16(5-11)28-9-27-15/h3-7H,8-9H2,1-2H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 435.26 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3329236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).