3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide

C25H26N2O4 — CID 45234220

IUPAC3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide
SMILESCC(Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(Cc2ccccc2)CC2CC2)on1
InChIInChI=1S/C25H26N2O4/c1-17(11-20-9-10-22-23(12-20)30-16-29-22)21-13-24(31-26-21)25(28)27(15-19-7-8-19)14-18-5-3-2-4-6-18/h2-6,9-10,12-13,17,19H,7-8,11,14-16H2,1H3
InChIKeyAMUFBGFWHFVPCX-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.80
Rot. Bonds8

About 3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide

3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide (PubChem CID 45234220) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide
PubChem CID45234220
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide
SMILESCC(Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(Cc2ccccc2)CC2CC2)on1
InChIInChI=1S/C25H26N2O4/c1-17(11-20-9-10-22-23(12-20)30-16-29-22)21-13-24(31-26-21)25(28)27(15-19-7-8-19)14-18-5-3-2-4-6-18/h2-6,9-10,12-13,17,19H,7-8,11,14-16H2,1H3
InChIKeyAMUFBGFWHFVPCX-UHFFFAOYSA-N
XLogP4.80
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
CID 42170472
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23935975
benzyl(cyclopropylmethyl)carbamic acid
CID 68617171
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid
CID 59652952
1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea
CID 46286236
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
CID 42776726
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(cyclopropyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23767437

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide (CID 45234220) is 3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide is CC(Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(Cc2ccccc2)CC2CC2)on1.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide?
The InChIKey is AMUFBGFWHFVPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-17(11-20-9-10-22-23(12-20)30-16-29-22)21-13-24(31-26-21)25(28)27(15-19-7-8-19)14-18-5-3-2-4-6-18/h2-6,9-10,12-13,17,19H,7-8,11,14-16H2,1H3.
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide?
3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45234220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).