N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C22H20N4O2S — CID 168579343

About N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168579343) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• PubChem CID: 168579343
• Molecular Formula: C22H20N4O2S
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.13
• IUPAC Name: N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• SMILES: Cc1noc(C)c1COc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1
• InChI: InChI=1S/C22H20N4O2S/c1-15-20(16(2)28-26-15)13-27-19-10-8-17(9-11-19)12-23-25-22-24-21(14-29-22)18-6-4-3-5-7-18/h3-12,14H,13H2,1-2H3,(H,24,25)
• InChIKey: JKLNOSKOPALXAP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 72.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The IUPAC name of N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168579343) is N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Cc1noc(C)c1COc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1.

What is the InChIKey of N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The InChIKey is JKLNOSKOPALXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15-20(16(2)28-26-15)13-27-19-10-8-17(9-11-19)12-23-25-22-24-21(14-29-22)18-6-4-3-5-7-18/h3-12,14H,13H2,1-2H3,(H,24,25).

What are the key properties of N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 404.50 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168579343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).