N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide

C26H29N3O7 — CID 23876360

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(C(=O)N(Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)CC(C)C)cc1OC
InChIInChI=1S/C26H29N3O7/c1-16(2)13-29(26(31)18-6-8-21(32-3)23(10-18)33-4)14-19-11-20(28-36-19)25(30)27-12-17-5-7-22-24(9-17)35-15-34-22/h5-11,16H,12-15H2,1-4H3,(H,27,30)
InChIKeyIMTVHFAAFNLRGC-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.65
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 23876360) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide
PubChem CID23876360
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(C(=O)N(Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)CC(C)C)cc1OC
InChIInChI=1S/C26H29N3O7/c1-16(2)13-29(26(31)18-6-8-21(32-3)23(10-18)33-4)14-19-11-20(28-36-19)25(30)27-12-17-5-7-22-24(9-17)35-15-34-22/h5-11,16H,12-15H2,1-4H3,(H,27,30)
InChIKeyIMTVHFAAFNLRGC-UHFFFAOYSA-N
XLogP3.65
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-[(4-fluorophenyl)methyl]-5-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23760815
N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23736850
5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23820515
N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23904698
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23935975
5-[[butyl-(3,4-dimethoxybenzoyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23761441
N-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 20885287
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23965402
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23968520
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23796256
5-[[cyclohexyl-(3,4-dimethoxybenzoyl)amino]methyl]-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 23960033

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide (CID 23876360) is N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide is COc1ccc(C(=O)N(Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)CC(C)C)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is IMTVHFAAFNLRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-16(2)13-29(26(31)18-6-8-21(32-3)23(10-18)33-4)14-19-11-20(28-36-19)25(30)27-12-17-5-7-22-24(9-17)35-15-34-22/h5-11,16H,12-15H2,1-4H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 3.65, 10 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-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23876360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).