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

C23H23N7O2 — CID 142016676

IUPAC4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCn1c(C2=NC(=CN3CCN(/C(N)=N/c4ccccn4)CC3)C(=O)O2)cc2ccccc21
InChIInChI=1S/C23H23N7O2/c1-28-18-7-3-2-6-16(18)14-19(28)21-26-17(22(31)32-21)15-29-10-12-30(13-11-29)23(24)27-20-8-4-5-9-25-20/h2-9,14-15H,10-13H2,1H3,(H2,24,25,27)
InChIKeyPMZICVFWOIERLW-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.98
Rot. Bonds3

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

4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 142016676) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID142016676
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCn1c(C2=NC(=CN3CCN(/C(N)=N/c4ccccn4)CC3)C(=O)O2)cc2ccccc21
InChIInChI=1S/C23H23N7O2/c1-28-18-7-3-2-6-16(18)14-19(28)21-26-17(22(31)32-21)15-29-10-12-30(13-11-29)23(24)27-20-8-4-5-9-25-20/h2-9,14-15H,10-13H2,1H3,(H2,24,25,27)
InChIKeyPMZICVFWOIERLW-UHFFFAOYSA-N
XLogP1.98
TPSA101.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(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-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide
CID 54002433
4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide
CID 142016669
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride
CID 70156501
N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
CID 54487272
N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
CID 54070928
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
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
CID 70159076
2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one
CID 54128564
4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
CID 70157831

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of 4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide (CID 142016676) is 4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide is Cn1c(C2=NC(=CN3CCN(/C(N)=N/c4ccccn4)CC3)C(=O)O2)cc2ccccc21.
What is the InChIKey of 4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is PMZICVFWOIERLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-28-18-7-3-2-6-16(18)14-19(28)21-26-17(22(31)32-21)15-29-10-12-30(13-11-29)23(24)27-20-8-4-5-9-25-20/h2-9,14-15H,10-13H2,1H3,(H2,24,25,27).
What are the key properties of 4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide?
4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 429.48 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 142016676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).