5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide

C26H29ClF3N3O5S — CID 171074273

IUPAC5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
SMILESCOCCOCc1cc(C(F)(F)F)cc2sc(NC(=O)c3cc(Cl)cc(CN4C[C@@H](C)O[C@@H](C)C4)c3O)nc12
InChIInChI=1S/C26H29ClF3N3O5S/c1-14-10-33(11-15(2)38-14)12-16-7-19(27)9-20(23(16)34)24(35)32-25-31-22-17(13-37-5-4-36-3)6-18(26(28,29)30)8-21(22)39-25/h6-9,14-15,34H,4-5,10-13H2,1-3H3,(H,31,32,35)/t14-,15+
InChIKeyLRHDINQJZFFRPY-GASCZTMLSA-N
MW588.05 g/mol
LogP5.70
Rot. Bonds9

About 5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide

5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 171074273) has the molecular formula C26H29ClF3N3O5S and a molecular weight of 588.05 g/mol. Its IUPAC name is 5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
PubChem CID171074273
Molecular FormulaC26H29ClF3N3O5S
Molecular Weight588.05 g/mol
Exact Mass587.15
IUPAC Name5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
SMILESCOCCOCc1cc(C(F)(F)F)cc2sc(NC(=O)c3cc(Cl)cc(CN4C[C@@H](C)O[C@@H](C)C4)c3O)nc12
InChIInChI=1S/C26H29ClF3N3O5S/c1-14-10-33(11-15(2)38-14)12-16-7-19(27)9-20(23(16)34)24(35)32-25-31-22-17(13-37-5-4-36-3)6-18(26(28,29)30)8-21(22)39-25/h6-9,14-15,34H,4-5,10-13H2,1-3H3,(H,31,32,35)/t14-,15+
InChIKeyLRHDINQJZFFRPY-GASCZTMLSA-N
XLogP5.70
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.05
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (CID 171074273) is 5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is COCCOCc1cc(C(F)(F)F)cc2sc(NC(=O)c3cc(Cl)cc(CN4C[C@@H](C)O[C@@H](C)C4)c3O)nc12.
What is the InChIKey of 5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is LRHDINQJZFFRPY-GASCZTMLSA-N. The full InChI is InChI=1S/C26H29ClF3N3O5S/c1-14-10-33(11-15(2)38-14)12-16-7-19(27)9-20(23(16)34)24(35)32-25-31-22-17(13-37-5-4-36-3)6-18(26(28,29)30)8-21(22)39-25/h6-9,14-15,34H,4-5,10-13H2,1-3H3,(H,31,32,35)/t14-,15+.
What are the key properties of 5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 588.05 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 171074273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).