3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C23H18ClN3O3S — CID 100735661

About 3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide

3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100735661) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100735661
• Molecular Formula: C23H18ClN3O3S
• Molecular Weight: 451.94 g/mol
• Exact Mass: 451.08
• IUPAC Name: 3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1ccc(-c2nnc(NC(=O)c3cccc(OCc4ccccc4Cl)c3)s2)cc1
• InChI: InChI=1S/C23H18ClN3O3S/c1-29-18-11-9-15(10-12-18)22-26-27-23(31-22)25-21(28)16-6-4-7-19(13-16)30-14-17-5-2-3-8-20(17)24/h2-13H,14H2,1H3,(H,25,27,28)
• InChIKey: AILMFXKPGTUVFE-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.94
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 100735661) is 3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(-c2nnc(NC(=O)c3cccc(OCc4ccccc4Cl)c3)s2)cc1.

What is the InChIKey of 3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is AILMFXKPGTUVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c1-29-18-11-9-15(10-12-18)22-26-27-23(31-22)25-21(28)16-6-4-7-19(13-16)30-14-17-5-2-3-8-20(17)24/h2-13H,14H2,1H3,(H,25,27,28).

What are the key properties of 3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?

3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 451.94 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100735661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).