2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide

C19H14F2N2O5 — CID 25395754

IUPAC2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1coc(COc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H14F2N2O5/c20-13-3-1-11(5-14(13)21)7-22-19(24)15-8-26-18(23-15)9-25-12-2-4-16-17(6-12)28-10-27-16/h1-6,8H,7,9-10H2,(H,22,24)
InChIKeyXTMJWIYNGUGFAA-UHFFFAOYSA-N
MW388.33 g/mol
LogP3.19
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide

2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 25395754) has the molecular formula C19H14F2N2O5 and a molecular weight of 388.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID25395754
Molecular FormulaC19H14F2N2O5
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Name2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1coc(COc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H14F2N2O5/c20-13-3-1-11(5-14(13)21)7-22-19(24)15-8-26-18(23-15)9-25-12-2-4-16-17(6-12)28-10-27-16/h1-6,8H,7,9-10H2,(H,22,24)
InChIKeyXTMJWIYNGUGFAA-UHFFFAOYSA-N
XLogP3.19
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.19
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
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,N-dimethyl-1,3-oxazole-4-carboxamide
CID 42460835
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-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide
CID 25372022
N-[(3-fluorophenyl)methyl]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide
CID 26392971
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxamide
CID 46002487
[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-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 97120399
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986210
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42832158

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide (CID 25395754) is 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ccc(F)c(F)c1)c1coc(COc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is XTMJWIYNGUGFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O5/c20-13-3-1-11(5-14(13)21)7-22-19(24)15-8-26-18(23-15)9-25-12-2-4-16-17(6-12)28-10-27-16/h1-6,8H,7,9-10H2,(H,22,24).
What are the key properties of 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 388.33 g/mol, XLogP of 3.19, 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-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 25395754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).