N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide

C19H20F3N3O2S — CID 22897005

IUPACN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide
SMILESC[C@H]1[C@H](NC(=O)c2ccc(Oc3cnc(C(F)(F)F)s3)cc2)C2CCN1CC2
InChIInChI=1S/C19H20F3N3O2S/c1-11-16(12-6-8-25(11)9-7-12)24-17(26)13-2-4-14(5-3-13)27-15-10-23-18(28-15)19(20,21)22/h2-5,10-12,16H,6-9H2,1H3,(H,24,26)/t11-,16-/m0/s1
InChIKeySXMOKYVZFKROFD-ZBEGNZNMSA-N
MW411.45 g/mol
LogP4.17
Rot. Bonds4

About N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide

N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide (PubChem CID 22897005) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide
PubChem CID22897005
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide
SMILESC[C@H]1[C@H](NC(=O)c2ccc(Oc3cnc(C(F)(F)F)s3)cc2)C2CCN1CC2
InChIInChI=1S/C19H20F3N3O2S/c1-11-16(12-6-8-25(11)9-7-12)24-17(26)13-2-4-14(5-3-13)27-15-10-23-18(28-15)19(20,21)22/h2-5,10-12,16H,6-9H2,1H3,(H,24,26)/t11-,16-/m0/s1
InChIKeySXMOKYVZFKROFD-ZBEGNZNMSA-N
XLogP4.17
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide?
The IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide (CID 22897005) is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide.
What is the SMILES notation for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide?
The canonical SMILES for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide is C[C@H]1[C@H](NC(=O)c2ccc(Oc3cnc(C(F)(F)F)s3)cc2)C2CCN1CC2.
What is the InChIKey of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide?
The InChIKey is SXMOKYVZFKROFD-ZBEGNZNMSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-11-16(12-6-8-25(11)9-7-12)24-17(26)13-2-4-14(5-3-13)27-15-10-23-18(28-15)19(20,21)22/h2-5,10-12,16H,6-9H2,1H3,(H,24,26)/t11-,16-/m0/s1.
What are the key properties of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide?
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide has a molecular weight of 411.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide is sourced from PubChem (CID 22897005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).