3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C21H15Cl2N3O2S — CID 40983361

About 3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40983361) has the molecular formula C21H15Cl2N3O2S and a molecular weight of 444.34 g/mol. Its IUPAC name is 3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40983361
• Molecular Formula: C21H15Cl2N3O2S
• Molecular Weight: 444.34 g/mol
• Exact Mass: 443.03
• IUPAC Name: 3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc(Cl)cc(Cl)c3)nc12
• InChI: InChI=1S/C21H15Cl2N3O2S/c1-28-17-5-2-6-18-19(17)25-21(29-18)26(12-13-4-3-7-24-11-13)20(27)14-8-15(22)10-16(23)9-14/h2-11H,12H2,1H3
• InChIKey: ZDBAKIFNDPUOJR-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.34
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40983361) is 3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is COc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc(Cl)cc(Cl)c3)nc12.

What is the InChIKey of 3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is ZDBAKIFNDPUOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2S/c1-28-17-5-2-6-18-19(17)25-21(29-18)26(12-13-4-3-7-24-11-13)20(27)14-8-15(22)10-16(23)9-14/h2-11H,12H2,1H3.

What are the key properties of 3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 444.34 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40983361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).