4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide

C28H29N5O2 — CID 70157833

IUPAC4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide
SMILESCC(C)c1ccccc1/N=C(\N)N1CCN(C=C2N=C(c3cccc4ccccc34)OC2=O)CC1
InChIInChI=1S/C28H29N5O2/c1-19(2)21-10-5-6-13-24(21)31-28(29)33-16-14-32(15-17-33)18-25-27(34)35-26(30-25)23-12-7-9-20-8-3-4-11-22(20)23/h3-13,18-19H,14-17H2,1-2H3,(H2,29,31)
InChIKeyAXVRYBHCRLTIRX-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.37
Rot. Bonds4

About 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide

4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide (PubChem CID 70157833) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide
PubChem CID70157833
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide
SMILESCC(C)c1ccccc1/N=C(\N)N1CCN(C=C2N=C(c3cccc4ccccc34)OC2=O)CC1
InChIInChI=1S/C28H29N5O2/c1-19(2)21-10-5-6-13-24(21)31-28(29)33-16-14-32(15-17-33)18-25-27(34)35-26(30-25)23-12-7-9-20-8-3-4-11-22(20)23/h3-13,18-19H,14-17H2,1-2H3,(H2,29,31)
InChIKeyAXVRYBHCRLTIRX-UHFFFAOYSA-N
XLogP4.37
TPSA83.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.37
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-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide?
The IUPAC name of 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide (CID 70157833) is 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide is CC(C)c1ccccc1/N=C(\N)N1CCN(C=C2N=C(c3cccc4ccccc34)OC2=O)CC1.
What is the InChIKey of 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide?
The InChIKey is AXVRYBHCRLTIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-19(2)21-10-5-6-13-24(21)31-28(29)33-16-14-32(15-17-33)18-25-27(34)35-26(30-25)23-12-7-9-20-8-3-4-11-22(20)23/h3-13,18-19H,14-17H2,1-2H3,(H2,29,31).
What are the key properties of 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide?
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide has a molecular weight of 467.57 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 70157833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).