4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-formyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide

C21H17N3O4S2 — CID 162691706

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-formyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-formyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 162691706) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-formyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-formyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 162691706
• Molecular Formula: C21H17N3O4S2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.07
• IUPAC Name: 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-formyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
• SMILES: Cc1noc(C)c1COc1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1C=O
• InChI: InChI=1S/C21H17N3O4S2/c1-12-16(13(2)28-24-12)10-27-18-6-5-14(8-15(18)9-25)20(26)23-21-22-17(11-30-21)19-4-3-7-29-19/h3-9,11H,10H2,1-2H3,(H,22,23,26)
• InChIKey: CEMIVOZAFMROEW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-formyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide (CID 162691706) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-formyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-formyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide is Cc1noc(C)c1COc1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1C=O.

What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-formyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide?

The InChIKey is CEMIVOZAFMROEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c1-12-16(13(2)28-24-12)10-27-18-6-5-14(8-15(18)9-25)20(26)23-21-22-17(11-30-21)19-4-3-7-29-19/h3-9,11H,10H2,1-2H3,(H,22,23,26).

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

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-formyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 439.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-formyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 162691706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).