5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide

C18H13F2N3O4 — CID 90813230

IUPAC5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nc(-c2c(F)cccc2F)oc1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C18H13F2N3O4/c19-10-2-1-3-11(20)15(10)18-23-16(17(21)24)14(27-18)7-22-9-4-5-12-13(6-9)26-8-25-12/h1-6,22H,7-8H2,(H2,21,24)
InChIKeyPKFMTUGYKRDRGU-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.06
Rot. Bonds5

About 5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide

5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 90813230) has the molecular formula C18H13F2N3O4 and a molecular weight of 373.32 g/mol. Its IUPAC name is 5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide
PubChem CID90813230
Molecular FormulaC18H13F2N3O4
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Name5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nc(-c2c(F)cccc2F)oc1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C18H13F2N3O4/c19-10-2-1-3-11(20)15(10)18-23-16(17(21)24)14(27-18)7-22-9-4-5-12-13(6-9)26-8-25-12/h1-6,22H,7-8H2,(H2,21,24)
InChIKeyPKFMTUGYKRDRGU-UHFFFAOYSA-N
XLogP3.06
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-N-(1,3-benzodioxol-5-yl)-6-N-(2,6-difluorophenyl)pyridine-2,6-dicarboxamide
CID 109101071
N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide
CID 108956702
4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol
CID 79886832
5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine
CID 142331047
6-N-(1,3-benzodioxol-5-yl)-2-N-[(2-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097797
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109329421
2-N-(1,3-benzodioxol-5-yl)-6-N-(3,4-difluorophenyl)pyridine-2,6-dicarboxamide
CID 109101072
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066
4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide
CID 43736492
2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid
CID 62905244
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)acetamide
CID 108998808
6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369733

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide (CID 90813230) is 5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide is NC(=O)c1nc(-c2c(F)cccc2F)oc1CNc1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is PKFMTUGYKRDRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O4/c19-10-2-1-3-11(20)15(10)18-23-16(17(21)24)14(27-18)7-22-9-4-5-12-13(6-9)26-8-25-12/h1-6,22H,7-8H2,(H2,21,24).
What are the key properties of 5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide?
5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 373.32 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 90813230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).