3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide

C22H22N2O3S2 — CID 26380377

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide (PubChem CID 26380377) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide
• PubChem CID: 26380377
• Molecular Formula: C22H22N2O3S2
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.11
• IUPAC Name: 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide
• SMILES: Cc1noc(C)c1COc1cccc(C(=O)Nc2cccc(C3SCCS3)c2)c1
• InChI: InChI=1S/C22H22N2O3S2/c1-14-20(15(2)27-24-14)13-26-19-8-4-5-16(12-19)21(25)23-18-7-3-6-17(11-18)22-28-9-10-29-22/h3-8,11-12,22H,9-10,13H2,1-2H3,(H,23,25)
• InChIKey: OZAHQWIACVPGAC-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide (CID 26380377) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide.

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

The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide is Cc1noc(C)c1COc1cccc(C(=O)Nc2cccc(C3SCCS3)c2)c1.

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

The InChIKey is OZAHQWIACVPGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c1-14-20(15(2)27-24-14)13-26-19-8-4-5-16(12-19)21(25)23-18-7-3-6-17(11-18)22-28-9-10-29-22/h3-8,11-12,22H,9-10,13H2,1-2H3,(H,23,25).

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

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide has a molecular weight of 426.56 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide is sourced from PubChem (CID 26380377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).