N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide

C30H29N3O6 — CID 23736850

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(CCN(Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H29N3O6/c1-20-3-8-23(9-4-20)30(35)33(14-13-21-5-10-24(36-2)11-6-21)18-25-16-26(32-39-25)29(34)31-17-22-7-12-27-28(15-22)38-19-37-27/h3-12,15-16H,13-14,17-19H2,1-2H3,(H,31,34)
InChIKeyAPBALHMJMSLXJM-UHFFFAOYSA-N
MW527.58 g/mol
LogP4.54
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 23736850) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide
PubChem CID23736850
Molecular FormulaC30H29N3O6
Molecular Weight527.58 g/mol
Exact Mass527.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(CCN(Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H29N3O6/c1-20-3-8-23(9-4-20)30(35)33(14-13-21-5-10-24(36-2)11-6-21)18-25-16-26(32-39-25)29(34)31-17-22-7-12-27-28(15-22)38-19-37-27/h3-12,15-16H,13-14,17-19H2,1-2H3,(H,31,34)
InChIKeyAPBALHMJMSLXJM-UHFFFAOYSA-N
XLogP4.54
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23968520
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
5-[[2-(4-methoxyphenyl)ethyl-(pyridine-3-carbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23904943
5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23885444
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23876360
N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23818982
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-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23935975
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805
5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 45274081

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide (CID 23736850) is N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide is COc1ccc(CCN(Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is APBALHMJMSLXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-20-3-8-23(9-4-20)30(35)33(14-13-21-5-10-24(36-2)11-6-21)18-25-16-26(32-39-25)29(34)31-17-22-7-12-27-28(15-22)38-19-37-27/h3-12,15-16H,13-14,17-19H2,1-2H3,(H,31,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 527.58 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23736850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).