N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide

C24H26F3N3O2S — CID 29073804

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide (PubChem CID 29073804) has the molecular formula C24H26F3N3O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
• PubChem CID: 29073804
• Molecular Formula: C24H26F3N3O2S
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.17
• IUPAC Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
• SMILES: Cc1cc2nc(N(CCCN3CCOCC3)C(=O)c3cccc(C(F)(F)F)c3)sc2cc1C
• InChI: InChI=1S/C24H26F3N3O2S/c1-16-13-20-21(14-17(16)2)33-23(28-20)30(8-4-7-29-9-11-32-12-10-29)22(31)18-5-3-6-19(15-18)24(25,26)27/h3,5-6,13-15H,4,7-12H2,1-2H3
• InChIKey: YLYICIUJHKUUPN-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide?

The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide (CID 29073804) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide is Cc1cc2nc(N(CCCN3CCOCC3)C(=O)c3cccc(C(F)(F)F)c3)sc2cc1C.

What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide?

The InChIKey is YLYICIUJHKUUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2S/c1-16-13-20-21(14-17(16)2)33-23(28-20)30(8-4-7-29-9-11-32-12-10-29)22(31)18-5-3-6-19(15-18)24(25,26)27/h3,5-6,13-15H,4,7-12H2,1-2H3.

What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide?

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide has a molecular weight of 477.55 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 29073804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).