N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide

C19H20F3N3O2S — CID 18383644

IUPACN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide
SMILESCC1C(NC(=O)c2ccc(Sc3ncc(C(F)(F)F)o3)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)28-18-23-10-15(27-18)19(20,21)22/h2-5,10-12,16H,6-9H2,1H3,(H,24,26)
InChIKeyNZFMROAGRPZUIM-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.06
Rot. Bonds4

About N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide

N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide (PubChem CID 18383644) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide
PubChem CID18383644
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC NameN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide
SMILESCC1C(NC(=O)c2ccc(Sc3ncc(C(F)(F)F)o3)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)28-18-23-10-15(27-18)19(20,21)22/h2-5,10-12,16H,6-9H2,1H3,(H,24,26)
InChIKeyNZFMROAGRPZUIM-UHFFFAOYSA-N
XLogP4.06
TPSA58.37 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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide?
The IUPAC name of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide (CID 18383644) is N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide.
What is the SMILES notation for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide?
The canonical SMILES for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide is CC1C(NC(=O)c2ccc(Sc3ncc(C(F)(F)F)o3)cc2)C2CCN1CC2.
What is the InChIKey of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide?
The InChIKey is NZFMROAGRPZUIM-UHFFFAOYSA-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)28-18-23-10-15(27-18)19(20,21)22/h2-5,10-12,16H,6-9H2,1H3,(H,24,26).
What are the key properties of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide?
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide has a molecular weight of 411.45 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide is sourced from PubChem (CID 18383644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).