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

C25H26N4O2S — CID 40982958

About 4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40982958) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40982958
• Molecular Formula: C25H26N4O2S
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.18
• IUPAC Name: 4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCN(CC)c1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C25H26N4O2S/c1-4-28(5-2)20-10-8-19(9-11-20)24(30)29(17-18-7-6-14-26-16-18)25-27-22-13-12-21(31-3)15-23(22)32-25/h6-16H,4-5,17H2,1-3H3
• InChIKey: VKJKODPYHUTRBZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40982958) is 4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CCN(CC)c1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(OC)cc3s2)cc1.

What is the InChIKey of 4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is VKJKODPYHUTRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-4-28(5-2)20-10-8-19(9-11-20)24(30)29(17-18-7-6-14-26-16-18)25-27-22-13-12-21(31-3)15-23(22)32-25/h6-16H,4-5,17H2,1-3H3.

What are the key properties of 4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 446.58 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40982958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).