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

C20H19F2N5O3 — CID 59587490

IUPAC5-[4-(3-aminopropylcarbamoyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide
SMILESNCCCNC(=O)c1ccc(Nc2oc(-c3c(F)cccc3F)nc2C(N)=O)cc1
InChIInChI=1S/C20H19F2N5O3/c21-13-3-1-4-14(22)15(13)19-27-16(17(24)28)20(30-19)26-12-7-5-11(6-8-12)18(29)25-10-2-9-23/h1,3-8,26H,2,9-10,23H2,(H2,24,28)(H,25,29)
InChIKeyGFEZDBJFEBSWAO-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.54
Rot. Bonds8

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

5-[4-(3-aminopropylcarbamoyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 59587490) has the molecular formula C20H19F2N5O3 and a molecular weight of 415.40 g/mol. Its IUPAC name is 5-[4-(3-aminopropylcarbamoyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(3-aminopropylcarbamoyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide
PubChem CID59587490
Molecular FormulaC20H19F2N5O3
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name5-[4-(3-aminopropylcarbamoyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide
SMILESNCCCNC(=O)c1ccc(Nc2oc(-c3c(F)cccc3F)nc2C(N)=O)cc1
InChIInChI=1S/C20H19F2N5O3/c21-13-3-1-4-14(22)15(13)19-27-16(17(24)28)20(30-19)26-12-7-5-11(6-8-12)18(29)25-10-2-9-23/h1,3-8,26H,2,9-10,23H2,(H2,24,28)(H,25,29)
InChIKeyGFEZDBJFEBSWAO-UHFFFAOYSA-N
XLogP2.54
TPSA136.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.54
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 5-[4-(3-aminopropylcarbamoyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[4-(3-aminopropylcarbamoyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide (CID 59587490) is 5-[4-(3-aminopropylcarbamoyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[4-(3-aminopropylcarbamoyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[4-(3-aminopropylcarbamoyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide is NCCCNC(=O)c1ccc(Nc2oc(-c3c(F)cccc3F)nc2C(N)=O)cc1.
What is the InChIKey of 5-[4-(3-aminopropylcarbamoyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is GFEZDBJFEBSWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3/c21-13-3-1-4-14(22)15(13)19-27-16(17(24)28)20(30-19)26-12-7-5-11(6-8-12)18(29)25-10-2-9-23/h1,3-8,26H,2,9-10,23H2,(H2,24,28)(H,25,29).
What are the key properties of 5-[4-(3-aminopropylcarbamoyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide?
5-[4-(3-aminopropylcarbamoyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 415.40 g/mol, XLogP of 2.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-aminopropylcarbamoyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 59587490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).