N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide

C23H20ClF6N3O2S — CID 43997568

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 43997568) has the molecular formula C23H20ClF6N3O2S and a molecular weight of 551.94 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 43997568
• Molecular Formula: C23H20ClF6N3O2S
• Molecular Weight: 551.94 g/mol
• Exact Mass: 551.09
• IUPAC Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
• SMILES: Cc1c(Cl)ccc2sc(N(CCN3CCOCC3)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12
• InChI: InChI=1S/C23H20ClF6N3O2S/c1-13-17(24)2-3-18-19(13)31-21(36-18)33(5-4-32-6-8-35-9-7-32)20(34)14-10-15(22(25,26)27)12-16(11-14)23(28,29)30/h2-3,10-12H,4-9H2,1H3
• InChIKey: CGBGXWOZVKCTQW-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.94
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide (CID 43997568) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide is Cc1c(Cl)ccc2sc(N(CCN3CCOCC3)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12.

What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is CGBGXWOZVKCTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF6N3O2S/c1-13-17(24)2-3-18-19(13)31-21(36-18)33(5-4-32-6-8-35-9-7-32)20(34)14-10-15(22(25,26)27)12-16(11-14)23(28,29)30/h2-3,10-12H,4-9H2,1H3.

What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 551.94 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 43997568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).