4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide

C22H20F3N5O2 — CID 22629509

IUPAC4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide
SMILESN/C(=N\c1ccccc1)N1CCN(/C=C2\N=C(c3ccccc3C(F)(F)F)OC2=O)CC1
InChIInChI=1S/C22H20F3N5O2/c23-22(24,25)17-9-5-4-8-16(17)19-28-18(20(31)32-19)14-29-10-12-30(13-11-29)21(26)27-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H2,26,27)/b18-14-
InChIKeyLXKXDQNYITUVGL-JXAWBTAJSA-N
MW443.43 g/mol
LogP3.11
Rot. Bonds3

About 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide

4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide (PubChem CID 22629509) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide
PubChem CID22629509
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide
SMILESN/C(=N\c1ccccc1)N1CCN(/C=C2\N=C(c3ccccc3C(F)(F)F)OC2=O)CC1
InChIInChI=1S/C22H20F3N5O2/c23-22(24,25)17-9-5-4-8-16(17)19-28-18(20(31)32-19)14-29-10-12-30(13-11-29)21(26)27-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H2,26,27)/b18-14-
InChIKeyLXKXDQNYITUVGL-JXAWBTAJSA-N
XLogP3.11
TPSA83.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide
CID 22629278
N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
CID 22629476
N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
CID 54070928
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide
CID 70157833
4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride
CID 70157841
4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride
CID 22629282
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
CID 70159076
4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid
CID 70257175
4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide
CID 142016676
(4E)-4-(morpholin-4-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
CID 11118732
(4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 6183828
2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one
CID 54128564

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide?
The IUPAC name of 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide (CID 22629509) is 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide is N/C(=N\c1ccccc1)N1CCN(/C=C2\N=C(c3ccccc3C(F)(F)F)OC2=O)CC1.
What is the InChIKey of 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide?
The InChIKey is LXKXDQNYITUVGL-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c23-22(24,25)17-9-5-4-8-16(17)19-28-18(20(31)32-19)14-29-10-12-30(13-11-29)21(26)27-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H2,26,27)/b18-14-.
What are the key properties of 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide?
4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide has a molecular weight of 443.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 22629509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).