4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

C24H31N3O2S — CID 41347449

About 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41347449) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 41347449
• Molecular Formula: C24H31N3O2S
• Molecular Weight: 425.60 g/mol
• Exact Mass: 425.21
• IUPAC Name: 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: COc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(C(C)(C)C)cc3)nc12
• InChI: InChI=1S/C24H31N3O2S/c1-24(2,3)18-13-11-17(12-14-18)22(28)27(16-8-15-26(4)5)23-25-21-19(29-6)9-7-10-20(21)30-23/h7,9-14H,8,15-16H2,1-6H3
• InChIKey: PIBPHOCPTGPTEW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 41347449) is 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(C(C)(C)C)cc3)nc12.

What is the InChIKey of 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is PIBPHOCPTGPTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-24(2,3)18-13-11-17(12-14-18)22(28)27(16-8-15-26(4)5)23-25-21-19(29-6)9-7-10-20(21)30-23/h7,9-14H,8,15-16H2,1-6H3.

What are the key properties of 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?

4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 425.60 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41347449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).