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

C22H22N2O7 — CID 25058216

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide
SMILESCOc1cc(-c2noc(C)c2C(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C22H22N2O7/c1-12-19(22(25)23-10-13-5-6-15-16(7-13)30-11-29-15)20(24-31-12)14-8-17(26-2)21(28-4)18(9-14)27-3/h5-9H,10-11H2,1-4H3,(H,23,25)
InChIKeyAVHBWVYRRPWZIF-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.33
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide (PubChem CID 25058216) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide
PubChem CID25058216
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide
SMILESCOc1cc(-c2noc(C)c2C(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C22H22N2O7/c1-12-19(22(25)23-10-13-5-6-15-16(7-13)30-11-29-15)20(24-31-12)14-8-17(26-2)21(28-4)18(9-14)27-3/h5-9H,10-11H2,1-4H3,(H,23,25)
InChIKeyAVHBWVYRRPWZIF-UHFFFAOYSA-N
XLogP3.33
TPSA101.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715476
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide
CID 22548193
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyquinoline-4-carboxamide
CID 110851796
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110767985
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-4-methoxybenzamide
CID 1297066
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110410345
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109022696
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 110851669
N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 59786825
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 3127479

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide (CID 25058216) is N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide is COc1cc(-c2noc(C)c2C(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide?
The InChIKey is AVHBWVYRRPWZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-12-19(22(25)23-10-13-5-6-15-16(7-13)30-11-29-15)20(24-31-12)14-8-17(26-2)21(28-4)18(9-14)27-3/h5-9H,10-11H2,1-4H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide has a molecular weight of 426.43 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 25058216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).