2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide

C20H23F2N5O2 — CID 91479884

IUPAC2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide
SMILES[H]/N=C/C(=C\CC(C)N1CCNCC1)c1oc(-c2c(F)cccc2F)nc1C(N)=O
InChIInChI=1S/C20H23F2N5O2/c1-12(27-9-7-25-8-10-27)5-6-13(11-23)18-17(19(24)28)26-20(29-18)16-14(21)3-2-4-15(16)22/h2-4,6,11-12,23,25H,5,7-10H2,1H3,(H2,24,28)/b13-6+,23-11+
InChIKeyHEFJWKRUQRDAHK-NISGSQSFSA-N
MW403.43 g/mol
LogP2.44
Rot. Bonds7

About 2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide

2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 91479884) has the molecular formula C20H23F2N5O2 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide
PubChem CID91479884
Molecular FormulaC20H23F2N5O2
Molecular Weight403.43 g/mol
Exact Mass403.18
IUPAC Name2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide
SMILES[H]/N=C/C(=C\CC(C)N1CCNCC1)c1oc(-c2c(F)cccc2F)nc1C(N)=O
InChIInChI=1S/C20H23F2N5O2/c1-12(27-9-7-25-8-10-27)5-6-13(11-23)18-17(19(24)28)26-20(29-18)16-14(21)3-2-4-15(16)22/h2-4,6,11-12,23,25H,5,7-10H2,1H3,(H2,24,28)/b13-6+,23-11+
InChIKeyHEFJWKRUQRDAHK-NISGSQSFSA-N
XLogP2.44
TPSA108.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-difluorophenyl)-5-(3-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide
CID 59587658
ethyl 2-(2,6-difluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371360
2-(2,6-difluorophenyl)-5-[4-(1-hydroxyethylamino)phenyl]-1,3-oxazole-4-carboxamide
CID 91386099
2-(2,6-difluorophenyl)-5-(2-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 68520217
2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide
CID 59587513
1-[1-(6-methyl-2-pyridinyl)propan-2-yl]piperazine
CID 83889116
2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide
CID 59587595
5-[(1,3-benzodioxol-5-ylamino)methyl]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide
CID 90813230
1-[4-(2-fluorophenyl)butan-2-yl]piperazine
CID 82044268
2-(2-chloro-6-fluorophenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953761
2-(1,4-diazepan-1-yl)-2-(2,3-difluorophenyl)acetamide
CID 63668089
4-methyl-2-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-5-carboxamide
CID 120812827

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide (CID 91479884) is 2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide is [H]/N=C/C(=C\CC(C)N1CCNCC1)c1oc(-c2c(F)cccc2F)nc1C(N)=O.
What is the InChIKey of 2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is HEFJWKRUQRDAHK-NISGSQSFSA-N. The full InChI is InChI=1S/C20H23F2N5O2/c1-12(27-9-7-25-8-10-27)5-6-13(11-23)18-17(19(24)28)26-20(29-18)16-14(21)3-2-4-15(16)22/h2-4,6,11-12,23,25H,5,7-10H2,1H3,(H2,24,28)/b13-6+,23-11+.
What are the key properties of 2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide?
2-(2,6-difluorophenyl)-5-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 403.43 g/mol, XLogP of 2.44, 7 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-[(E)-1-imino-5-piperazin-1-ylhex-2-en-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 91479884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).