2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide

C21H18N2O5 — CID 25372022

IUPAC2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NC1(c2ccccc2)CC1)c1coc(COc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H18N2O5/c24-20(23-21(8-9-21)14-4-2-1-3-5-14)16-11-26-19(22-16)12-25-15-6-7-17-18(10-15)28-13-27-17/h1-7,10-11H,8-9,12-13H2,(H,23,24)
InChIKeyVBZHANLIGQIATB-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.40
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide

2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide (PubChem CID 25372022) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide
PubChem CID25372022
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NC1(c2ccccc2)CC1)c1coc(COc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H18N2O5/c24-20(23-21(8-9-21)14-4-2-1-3-5-14)16-11-26-19(22-16)12-25-15-6-7-17-18(10-15)28-13-27-17/h1-7,10-11H,8-9,12-13H2,(H,23,24)
InChIKeyVBZHANLIGQIATB-UHFFFAOYSA-N
XLogP3.40
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yloxymethyl)-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 25377105
2-(1,3-benzodioxol-5-yloxymethyl)-N,N-dimethyl-1,3-oxazole-4-carboxamide
CID 42460835
2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 25395754
N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 56702227
2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 176989335
2-(1,3-benzodioxol-5-yloxymethyl)-N,N-dipropyl-1,3-oxazole-4-carboxamide
CID 72923758
2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 97120399
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone
CID 45204572
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 56713168
2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1S)-1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 97154085
2-(naphthalen-2-yloxymethyl)-1,3-oxazole-4-carboxylic acid
CID 82305472
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone
CID 97146184

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide (CID 25372022) is 2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide is O=C(NC1(c2ccccc2)CC1)c1coc(COc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide?
The InChIKey is VBZHANLIGQIATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-20(23-21(8-9-21)14-4-2-1-3-5-14)16-11-26-19(22-16)12-25-15-6-7-17-18(10-15)28-13-27-17/h1-7,10-11H,8-9,12-13H2,(H,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide?
2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide has a molecular weight of 378.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 25372022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).