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

C29H29N3O5 — CID 23968520

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(C)cc2)Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1
InChIInChI=1S/C29H29N3O5/c1-20-3-5-21(6-4-20)16-32(17-22-7-10-24(34-2)11-8-22)18-25-14-26(31-37-25)29(33)30-15-23-9-12-27-28(13-23)36-19-35-27/h3-14H,15-19H2,1-2H3,(H,30,33)
InChIKeyHZWQPTBBNAMCEC-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.85
Rot. Bonds10

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

N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 23968520) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
PubChem CID23968520
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(C)cc2)Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1
InChIInChI=1S/C29H29N3O5/c1-20-3-5-21(6-4-20)16-32(17-22-7-10-24(34-2)11-8-22)18-25-14-26(31-37-25)29(33)30-15-23-9-12-27-28(13-23)36-19-35-27/h3-14H,15-19H2,1-2H3,(H,30,33)
InChIKeyHZWQPTBBNAMCEC-UHFFFAOYSA-N
XLogP4.85
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[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-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
5-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23799293
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23876360
N-(1,3-benzodioxol-5-ylmethyl)-5-(quinolin-6-yloxymethyl)-1,2-oxazole-3-carboxamide
CID 25274856
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42832158
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-[[benzoyl(cyclopropyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23767437
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349139

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide (CID 23968520) is N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide is COc1ccc(CN(Cc2ccc(C)cc2)Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is HZWQPTBBNAMCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-20-3-5-21(6-4-20)16-32(17-22-7-10-24(34-2)11-8-22)18-25-14-26(31-37-25)29(33)30-15-23-9-12-27-28(13-23)36-19-35-27/h3-14H,15-19H2,1-2H3,(H,30,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 4.85, 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-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23968520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).