2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide

C20H18F2N4O4 — CID 59587486

IUPAC2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nc(-c2c(F)cccc2F)oc1Nc1ccc(C(=O)NCCCO)cc1
InChIInChI=1S/C20H18F2N4O4/c21-13-3-1-4-14(22)15(13)19-26-16(17(23)28)20(30-19)25-12-7-5-11(6-8-12)18(29)24-9-2-10-27/h1,3-8,25,27H,2,9-10H2,(H2,23,28)(H,24,29)
InChIKeyHLLHUBLRZHHTBY-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.57
Rot. Bonds8

About 2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide

2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide (PubChem CID 59587486) has the molecular formula C20H18F2N4O4 and a molecular weight of 416.38 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide
PubChem CID59587486
Molecular FormulaC20H18F2N4O4
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nc(-c2c(F)cccc2F)oc1Nc1ccc(C(=O)NCCCO)cc1
InChIInChI=1S/C20H18F2N4O4/c21-13-3-1-4-14(22)15(13)19-26-16(17(23)28)20(30-19)25-12-7-5-11(6-8-12)18(29)24-9-2-10-27/h1,3-8,25,27H,2,9-10H2,(H2,23,28)(H,24,29)
InChIKeyHLLHUBLRZHHTBY-UHFFFAOYSA-N
XLogP2.57
TPSA130.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide (CID 59587486) is 2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide is NC(=O)c1nc(-c2c(F)cccc2F)oc1Nc1ccc(C(=O)NCCCO)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide?
The InChIKey is HLLHUBLRZHHTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4/c21-13-3-1-4-14(22)15(13)19-26-16(17(23)28)20(30-19)25-12-7-5-11(6-8-12)18(29)24-9-2-10-27/h1,3-8,25,27H,2,9-10H2,(H2,23,28)(H,24,29).
What are the key properties of 2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide?
2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide has a molecular weight of 416.38 g/mol, XLogP of 2.57, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-5-[4-(3-hydroxypropylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 59587486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).