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

C19H16N2O4 — CID 2162375

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O4/c1-12-17(18(21-25-12)14-5-3-2-4-6-14)19(22)20-10-13-7-8-15-16(9-13)24-11-23-15/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyPPWASGBYXXYOMI-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.31
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 2162375) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID2162375
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O4/c1-12-17(18(21-25-12)14-5-3-2-4-6-14)19(22)20-10-13-7-8-15-16(9-13)24-11-23-15/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyPPWASGBYXXYOMI-UHFFFAOYSA-N
XLogP3.31
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
5-(1,3-benzodioxol-5-yl)-N-[3-(diethylamino)propyl]isoxazole-3-carboxamide
CID 17252939
N-(1,3-benzodioxol-5-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 690908
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093805
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 3239886
(3-Azepan-1-yl-propyl)-benzo[1,3]dioxol-5-ylmethyl-[3-(3,5-difluoro-phenyl)-isoxazol-5-yl]-amine
CID 9847494
3-{5-[(3-Azepan-1-yl-propyl)-benzo[1,3]dioxol-5-ylmethyl-amino]-isoxazol-3-yl}-benzonitrile
CID 10161572
(3-Azepan-1-yl-propyl)-benzo[1,3]dioxol-5-ylmethyl-[3-(3-nitro-phenyl)-isoxazol-5-yl]-amine
CID 10162707
(3-Azepan-1-yl-propyl)-benzo[1,3]dioxol-5-ylmethyl-[3-(3-methoxy-phenyl)-isoxazol-5-yl]-amine
CID 10276545
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-fluoro-phenyl)-isoxazol-5-yl]-amine
CID 12018762
6-(4-methoxyphenyl)-5-methyl-3-phenylisoxazolo[4,5-c]pyridin-4(5H)-one
CID 20304994

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 2162375) is N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is PPWASGBYXXYOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-12-17(18(21-25-12)14-5-3-2-4-6-14)19(22)20-10-13-7-8-15-16(9-13)24-11-23-15/h2-9H,10-11H2,1H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2162375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).