N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide

C21H16ClN3O2S — CID 18572499

About N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 18572499) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 18572499
• Molecular Formula: C21H16ClN3O2S
• Molecular Weight: 409.90 g/mol
• Exact Mass: 409.07
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1cccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)c1
• InChI: InChI=1S/C21H16ClN3O2S/c1-27-17-6-2-5-15(10-17)20(26)25(13-14-4-3-9-23-12-14)21-24-18-8-7-16(22)11-19(18)28-21/h2-12H,13H2,1H3
• InChIKey: IZULLQZZXLIUOC-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.90
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide (CID 18572499) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide is COc1cccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)c1.

What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is IZULLQZZXLIUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c1-27-17-6-2-5-15(10-17)20(26)25(13-14-4-3-9-23-12-14)21-24-18-8-7-16(22)11-19(18)28-21/h2-12H,13H2,1H3.

What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide?

N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 409.90 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 18572499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).