2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

C17H17N5O5 — CID 97120399

IUPAC2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCc1nc([C@@H](C)NC(=O)c2coc(COc3ccc4c(c3)OCO4)n2)n[nH]1
InChIInChI=1S/C17H17N5O5/c1-9(16-19-10(2)21-22-16)18-17(23)12-6-25-15(20-12)7-24-11-3-4-13-14(5-11)27-8-26-13/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H,19,21,22)/t9-/m1/s1
InChIKeyFPZMGSFMCFPPFV-SECBINFHSA-N
MW371.35 g/mol
LogP1.90
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 97120399) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID97120399
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCc1nc([C@@H](C)NC(=O)c2coc(COc3ccc4c(c3)OCO4)n2)n[nH]1
InChIInChI=1S/C17H17N5O5/c1-9(16-19-10(2)21-22-16)18-17(23)12-6-25-15(20-12)7-24-11-3-4-13-14(5-11)27-8-26-13/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H,19,21,22)/t9-/m1/s1
InChIKeyFPZMGSFMCFPPFV-SECBINFHSA-N
XLogP1.90
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(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-(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-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide
CID 25372022
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-[(3-fluorophenoxy)methyl]-N-[(1R)-1-(2H-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 95205239
2-[(4-methoxyphenoxy)methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42526219
[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-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide is Cc1nc([C@@H](C)NC(=O)c2coc(COc3ccc4c(c3)OCO4)n2)n[nH]1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is FPZMGSFMCFPPFV-SECBINFHSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-9(16-19-10(2)21-22-16)18-17(23)12-6-25-15(20-12)7-24-11-3-4-13-14(5-11)27-8-26-13/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H,19,21,22)/t9-/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide?
2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 371.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxymethyl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 97120399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).