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

C26H27N3OS — CID 40995985

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

4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40995985) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40995985
• Molecular Formula: C26H27N3OS
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.19
• IUPAC Name: 4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(C(C)(C)C)cc3)nc2c1
• InChI: InChI=1S/C26H27N3OS/c1-17-13-18(2)23-22(14-17)28-25(31-23)29(16-19-7-6-12-27-15-19)24(30)20-8-10-21(11-9-20)26(3,4)5/h6-15H,16H2,1-5H3
• InChIKey: RESALBFQLXJZBV-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40995985) is 4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(C(C)(C)C)cc3)nc2c1.

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

The InChIKey is RESALBFQLXJZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-17-13-18(2)23-22(14-17)28-25(31-23)29(16-19-7-6-12-27-15-19)24(30)20-8-10-21(11-9-20)26(3,4)5/h6-15H,16H2,1-5H3.

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

4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 429.59 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40995985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).