2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide

C21H21N3O5 — CID 45220622

IUPAC2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide
SMILESCc1cccc(CC(C)NC(=O)c2coc(COc3ccc4c(c3)OCO4)n2)n1
InChIInChI=1S/C21H21N3O5/c1-13-4-3-5-15(22-13)8-14(2)23-21(25)17-10-27-20(24-17)11-26-16-6-7-18-19(9-16)29-12-28-18/h3-7,9-10,14H,8,11-12H2,1-2H3,(H,23,25)
InChIKeyBTVMOJYZUHCMCE-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.05
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide

2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 45220622) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide
PubChem CID45220622
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide
SMILESCc1cccc(CC(C)NC(=O)c2coc(COc3ccc4c(c3)OCO4)n2)n1
InChIInChI=1S/C21H21N3O5/c1-13-4-3-5-15(22-13)8-14(2)23-21(25)17-10-27-20(24-17)11-26-16-6-7-18-19(9-16)29-12-28-18/h3-7,9-10,14H,8,11-12H2,1-2H3,(H,23,25)
InChIKeyBTVMOJYZUHCMCE-UHFFFAOYSA-N
XLogP3.05
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide (CID 45220622) is 2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide is Cc1cccc(CC(C)NC(=O)c2coc(COc3ccc4c(c3)OCO4)n2)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is BTVMOJYZUHCMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13-4-3-5-15(22-13)8-14(2)23-21(25)17-10-27-20(24-17)11-26-16-6-7-18-19(9-16)29-12-28-18/h3-7,9-10,14H,8,11-12H2,1-2H3,(H,23,25).
What are the key properties of 2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide?
2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 45220622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).