4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide

C23H24N6O2 — CID 54002433

IUPAC4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide
SMILESNC(=Nc1ccccn1)N1CCN(C=C2N=C(C3(c4ccccc4)CC3)OC2=O)CC1
InChIInChI=1S/C23H24N6O2/c24-22(27-19-8-4-5-11-25-19)29-14-12-28(13-15-29)16-18-20(30)31-21(26-18)23(9-10-23)17-6-2-1-3-7-17/h1-8,11,16H,9-10,12-15H2,(H2,24,25,27)
InChIKeyKMOAJZZCKWMGHQ-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.17
Rot. Bonds4

About 4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide

4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 54002433) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID54002433
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide
SMILESNC(=Nc1ccccn1)N1CCN(C=C2N=C(C3(c4ccccc4)CC3)OC2=O)CC1
InChIInChI=1S/C23H24N6O2/c24-22(27-19-8-4-5-11-25-19)29-14-12-28(13-15-29)16-18-20(30)31-21(26-18)23(9-10-23)17-6-2-1-3-7-17/h1-8,11,16H,9-10,12-15H2,(H2,24,25,27)
InChIKeyKMOAJZZCKWMGHQ-UHFFFAOYSA-N
XLogP2.17
TPSA96.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide
CID 142016669
4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide
CID 142016676
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-[(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-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide
CID 22629509
4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide
CID 22629278
N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
CID 54070928
N'-(5-nitro-2-pyridinyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 100573733
N'-phenyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 62362264
CID 173409418
CID 173409418
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
CID 70159076
(4E)-4-(morpholin-4-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
CID 11118732

Frequently Asked Questions

What is the IUPAC name of 4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of 4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide (CID 54002433) is 4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide is NC(=Nc1ccccn1)N1CCN(C=C2N=C(C3(c4ccccc4)CC3)OC2=O)CC1.
What is the InChIKey of 4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is KMOAJZZCKWMGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c24-22(27-19-8-4-5-11-25-19)29-14-12-28(13-15-29)16-18-20(30)31-21(26-18)23(9-10-23)17-6-2-1-3-7-17/h1-8,11,16H,9-10,12-15H2,(H2,24,25,27).
What are the key properties of 4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide?
4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 416.49 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 54002433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).