N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide

C23H28N2O3S — CID 53269144

About N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide

N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide (PubChem CID 53269144) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide
• PubChem CID: 53269144
• Molecular Formula: C23H28N2O3S
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.18
• IUPAC Name: N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide
• SMILES: CCOc1ccc(CCC(=O)Nc2nc3ccc(C(C)(C)C)cc3s2)cc1OC
• InChI: InChI=1S/C23H28N2O3S/c1-6-28-18-11-7-15(13-19(18)27-5)8-12-21(26)25-22-24-17-10-9-16(23(2,3)4)14-20(17)29-22/h7,9-11,13-14H,6,8,12H2,1-5H3,(H,24,25,26)
• InChIKey: IKMDADOHJNTCGG-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide?

The IUPAC name of N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide (CID 53269144) is N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide.

What is the SMILES notation for N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide?

The canonical SMILES for N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide is CCOc1ccc(CCC(=O)Nc2nc3ccc(C(C)(C)C)cc3s2)cc1OC.

What is the InChIKey of N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide?

The InChIKey is IKMDADOHJNTCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-6-28-18-11-7-15(13-19(18)27-5)8-12-21(26)25-22-24-17-10-9-16(23(2,3)4)14-20(17)29-22/h7,9-11,13-14H,6,8,12H2,1-5H3,(H,24,25,26).

What are the key properties of N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide?

N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide has a molecular weight of 412.56 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide is sourced from PubChem (CID 53269144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).