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

C20H17F2N5O3 — CID 59587595

IUPAC2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nc(-c2c(F)cccc2F)oc1Nc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C20H17F2N5O3/c21-13-2-1-3-14(22)16(13)19-26-17(18(23)29)20(30-19)25-11-4-6-12(7-5-11)27-9-8-24-15(28)10-27/h1-7,25H,8-10H2,(H2,23,29)(H,24,28)
InChIKeyTVZAIXFLVWEBLB-UHFFFAOYSA-N
MW413.38 g/mol
LogP2.40
Rot. Bonds5

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

2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide (PubChem CID 59587595) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide
PubChem CID59587595
Molecular FormulaC20H17F2N5O3
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Name2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nc(-c2c(F)cccc2F)oc1Nc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C20H17F2N5O3/c21-13-2-1-3-14(22)16(13)19-26-17(18(23)29)20(30-19)25-11-4-6-12(7-5-11)27-9-8-24-15(28)10-27/h1-7,25H,8-10H2,(H2,23,29)(H,24,28)
InChIKeyTVZAIXFLVWEBLB-UHFFFAOYSA-N
XLogP2.40
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide (CID 59587595) is 2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide is NC(=O)c1nc(-c2c(F)cccc2F)oc1Nc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide?
The InChIKey is TVZAIXFLVWEBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c21-13-2-1-3-14(22)16(13)19-26-17(18(23)29)20(30-19)25-11-4-6-12(7-5-11)27-9-8-24-15(28)10-27/h1-7,25H,8-10H2,(H2,23,29)(H,24,28).
What are the key properties of 2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide?
2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide has a molecular weight of 413.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 59587595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).