2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide

C20H17ClN2O5 — CID 176989335

IUPAC2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1coc(COc2ccc3c(c2)OCO3)n1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O5/c1-12(13-2-4-14(21)5-3-13)22-20(24)16-9-26-19(23-16)10-25-15-6-7-17-18(8-15)28-11-27-17/h2-9,12H,10-11H2,1H3,(H,22,24)/t12-/m1/s1
InChIKeyAGZCNGRZDPOYJY-GFCCVEGCSA-N
MW400.82 g/mol
LogP4.13
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide

2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 176989335) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID176989335
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1coc(COc2ccc3c(c2)OCO3)n1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O5/c1-12(13-2-4-14(21)5-3-13)22-20(24)16-9-26-19(23-16)10-25-15-6-7-17-18(8-15)28-11-27-17/h2-9,12H,10-11H2,1H3,(H,22,24)/t12-/m1/s1
InChIKeyAGZCNGRZDPOYJY-GFCCVEGCSA-N
XLogP4.13
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)-N-[(1S)-1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 97154085
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
2-(1,3-benzodioxol-5-yloxymethyl)-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 25377105
[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,N-dipropyl-1,3-oxazole-4-carboxamide
CID 72923758
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98436168
2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide
CID 25372022
2-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155582
N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 56702227
2-[(3-methoxyphenoxy)methyl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 42147972

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide (CID 176989335) is 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide is C[C@@H](NC(=O)c1coc(COc2ccc3c(c2)OCO3)n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is AGZCNGRZDPOYJY-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-12(13-2-4-14(21)5-3-13)22-20(24)16-9-26-19(23-16)10-25-15-6-7-17-18(8-15)28-11-27-17/h2-9,12H,10-11H2,1H3,(H,22,24)/t12-/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide?
2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 400.82 g/mol, XLogP of 4.13, 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-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 176989335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).