4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one

C22H21N5O2 — CID 54100447

IUPAC4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C2=NC(=CN3CCN(c4nc5ccccc5[nH]4)CC3)C(=O)O2)c1
InChIInChI=1S/C22H21N5O2/c1-15-5-4-6-16(13-15)20-23-19(21(28)29-20)14-26-9-11-27(12-10-26)22-24-17-7-2-3-8-18(17)25-22/h2-8,13-14H,9-12H2,1H3,(H,24,25)
InChIKeyNADYJEVGOJZWME-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.84
Rot. Bonds3

About 4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one

4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 54100447) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
PubChem CID54100447
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C2=NC(=CN3CCN(c4nc5ccccc5[nH]4)CC3)C(=O)O2)c1
InChIInChI=1S/C22H21N5O2/c1-15-5-4-6-16(13-15)20-23-19(21(28)29-20)14-26-9-11-27(12-10-26)22-24-17-7-2-3-8-18(17)25-22/h2-8,13-14H,9-12H2,1H3,(H,24,25)
InChIKeyNADYJEVGOJZWME-UHFFFAOYSA-N
XLogP2.84
TPSA73.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 20834647
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4E)-4-(morpholin-4-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
CID 11118732
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
(4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 155424397
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920
2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-4,8-dimethylquinoline
CID 108773340
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4Z)-2-(3-methylphenyl)-4-pentylidene-1,3-oxazol-5-one
CID 155424413
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
(4Z)-4-[(4-methylimidazol-1-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 13234659
(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2203830

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (CID 54100447) is 4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one is Cc1cccc(C2=NC(=CN3CCN(c4nc5ccccc5[nH]4)CC3)C(=O)O2)c1.
What is the InChIKey of 4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is NADYJEVGOJZWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-15-5-4-6-16(13-15)20-23-19(21(28)29-20)14-26-9-11-27(12-10-26)22-24-17-7-2-3-8-18(17)25-22/h2-8,13-14H,9-12H2,1H3,(H,24,25).
What are the key properties of 4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 387.44 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 54100447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).