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

C21H21F2N5O3 — CID 59587544

IUPAC2-(2,6-difluorophenyl)-5-[4-[3-(methylamino)propylcarbamoyl]anilino]-1,3-oxazole-4-carboxamide
SMILESCNCCCNC(=O)c1ccc(Nc2oc(-c3c(F)cccc3F)nc2C(N)=O)cc1
InChIInChI=1S/C21H21F2N5O3/c1-25-10-3-11-26-19(30)12-6-8-13(9-7-12)27-21-17(18(24)29)28-20(31-21)16-14(22)4-2-5-15(16)23/h2,4-9,25,27H,3,10-11H2,1H3,(H2,24,29)(H,26,30)
InChIKeyUTZQWHGZDIYHOH-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.80
Rot. Bonds9

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

2-(2,6-difluorophenyl)-5-[4-[3-(methylamino)propylcarbamoyl]anilino]-1,3-oxazole-4-carboxamide (PubChem CID 59587544) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-5-[4-[3-(methylamino)propylcarbamoyl]anilino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-5-[4-[3-(methylamino)propylcarbamoyl]anilino]-1,3-oxazole-4-carboxamide
PubChem CID59587544
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name2-(2,6-difluorophenyl)-5-[4-[3-(methylamino)propylcarbamoyl]anilino]-1,3-oxazole-4-carboxamide
SMILESCNCCCNC(=O)c1ccc(Nc2oc(-c3c(F)cccc3F)nc2C(N)=O)cc1
InChIInChI=1S/C21H21F2N5O3/c1-25-10-3-11-26-19(30)12-6-8-13(9-7-12)27-21-17(18(24)29)28-20(31-21)16-14(22)4-2-5-15(16)23/h2,4-9,25,27H,3,10-11H2,1H3,(H2,24,29)(H,26,30)
InChIKeyUTZQWHGZDIYHOH-UHFFFAOYSA-N
XLogP2.80
TPSA122.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.80
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-(methylamino)propylcarbamoyl]anilino]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(2,6-difluorophenyl)-5-[4-[3-(methylamino)propylcarbamoyl]anilino]-1,3-oxazole-4-carboxamide (CID 59587544) is 2-(2,6-difluorophenyl)-5-[4-[3-(methylamino)propylcarbamoyl]anilino]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)-5-[4-[3-(methylamino)propylcarbamoyl]anilino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(2,6-difluorophenyl)-5-[4-[3-(methylamino)propylcarbamoyl]anilino]-1,3-oxazole-4-carboxamide is CNCCCNC(=O)c1ccc(Nc2oc(-c3c(F)cccc3F)nc2C(N)=O)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-5-[4-[3-(methylamino)propylcarbamoyl]anilino]-1,3-oxazole-4-carboxamide?
The InChIKey is UTZQWHGZDIYHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-25-10-3-11-26-19(30)12-6-8-13(9-7-12)27-21-17(18(24)29)28-20(31-21)16-14(22)4-2-5-15(16)23/h2,4-9,25,27H,3,10-11H2,1H3,(H2,24,29)(H,26,30).
What are the key properties of 2-(2,6-difluorophenyl)-5-[4-[3-(methylamino)propylcarbamoyl]anilino]-1,3-oxazole-4-carboxamide?
2-(2,6-difluorophenyl)-5-[4-[3-(methylamino)propylcarbamoyl]anilino]-1,3-oxazole-4-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 2.80, 9 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-(methylamino)propylcarbamoyl]anilino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 59587544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).