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

C27H21N3O2S — CID 40995711

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

N-(5-methoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40995711) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(5-methoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40995711
• Molecular Formula: C27H21N3O2S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.14
• IUPAC Name: N-(5-methoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(-c4ccccc4)cc3)nc2c1
• InChI: InChI=1S/C27H21N3O2S/c1-32-23-13-14-25-24(16-23)29-27(33-25)30(18-19-6-5-15-28-17-19)26(31)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-17H,18H2,1H3
• InChIKey: YASLXFHJKYTJNB-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide (CID 40995711) is N-(5-methoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide is COc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(-c4ccccc4)cc3)nc2c1.

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

The InChIKey is YASLXFHJKYTJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S/c1-32-23-13-14-25-24(16-23)29-27(33-25)30(18-19-6-5-15-28-17-19)26(31)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-17H,18H2,1H3.

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

N-(5-methoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 451.55 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40995711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).