4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide

C26H35N3O2S — CID 43959342

About 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide

4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43959342) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43959342
• Molecular Formula: C26H35N3O2S
• Molecular Weight: 453.65 g/mol
• Exact Mass: 453.24
• IUPAC Name: 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(C(C)(C)C)cc3)sc2c1
• InChI: InChI=1S/C26H35N3O2S/c1-7-28(8-2)16-17-29(24(30)19-10-12-20(13-11-19)26(4,5)6)25-27-22-15-14-21(31-9-3)18-23(22)32-25/h10-15,18H,7-9,16-17H2,1-6H3
• InChIKey: QSJYTIQETWHQDB-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.65
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 43959342) is 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(C(C)(C)C)cc3)sc2c1.

What is the InChIKey of 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is QSJYTIQETWHQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-7-28(8-2)16-17-29(24(30)19-10-12-20(13-11-19)26(4,5)6)25-27-22-15-14-21(31-9-3)18-23(22)32-25/h10-15,18H,7-9,16-17H2,1-6H3.

What are the key properties of 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?

4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 453.65 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43959342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).