N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide

C25H25N3O4S — CID 41056194

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41056194) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 41056194
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide
• SMILES: COc1cc(C(=O)N(Cc2ccccn2)c2nc3cc(C)cc(C)c3s2)cc(OC)c1OC
• InChI: InChI=1S/C25H25N3O4S/c1-15-10-16(2)23-19(11-15)27-25(33-23)28(14-18-8-6-7-9-26-18)24(29)17-12-20(30-3)22(32-5)21(13-17)31-4/h6-13H,14H2,1-5H3
• InChIKey: NKUCHZPQLDEJCO-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide (CID 41056194) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide is COc1cc(C(=O)N(Cc2ccccn2)c2nc3cc(C)cc(C)c3s2)cc(OC)c1OC.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is NKUCHZPQLDEJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-15-10-16(2)23-19(11-15)27-25(33-23)28(14-18-8-6-7-9-26-18)24(29)17-12-20(30-3)22(32-5)21(13-17)31-4/h6-13H,14H2,1-5H3.

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 463.56 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41056194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).