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

C29H29N3O6 — CID 23904698

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1
InChIInChI=1S/C29H29N3O6/c1-34-23-8-3-20(4-9-23)16-32(17-21-5-10-24(35-2)11-6-21)18-25-14-26(31-38-25)29(33)30-15-22-7-12-27-28(13-22)37-19-36-27/h3-14H,15-19H2,1-2H3,(H,30,33)
InChIKeyGFJWAIYPDKBGRL-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.55
Rot. Bonds11

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

N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 23904698) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
PubChem CID23904698
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1
InChIInChI=1S/C29H29N3O6/c1-34-23-8-3-20(4-9-23)16-32(17-21-5-10-24(35-2)11-6-21)18-25-14-26(31-38-25)29(33)30-15-22-7-12-27-28(13-22)37-19-36-27/h3-14H,15-19H2,1-2H3,(H,30,33)
InChIKeyGFJWAIYPDKBGRL-UHFFFAOYSA-N
XLogP4.55
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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
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
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
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23796256
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
N-(1,3-benzodioxol-5-ylmethyl)-5-[(2,6-difluorophenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 24793164

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide (CID 23904698) is N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is GFJWAIYPDKBGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-34-23-8-3-20(4-9-23)16-32(17-21-5-10-24(35-2)11-6-21)18-25-14-26(31-38-25)29(33)30-15-22-7-12-27-28(13-22)37-19-36-27/h3-14H,15-19H2,1-2H3,(H,30,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 4.55, 11 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-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23904698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).