5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide

C18H20FN3O2S — CID 70024606

IUPAC5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2ncc(Sc3cccc(F)c3)o2)C2CCN1CC2
InChIInChI=1S/C18H20FN3O2S/c1-11-16(12-5-7-22(11)8-6-12)21-17(23)18-20-10-15(24-18)25-14-4-2-3-13(19)9-14/h2-4,9-12,16H,5-8H2,1H3,(H,21,23)/t11-,16-/m0/s1
InChIKeyFCGQVCMELWAWHR-ZBEGNZNMSA-N
MW361.44 g/mol
LogP3.18
Rot. Bonds4

About 5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide

5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide (PubChem CID 70024606) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is 5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide
PubChem CID70024606
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2ncc(Sc3cccc(F)c3)o2)C2CCN1CC2
InChIInChI=1S/C18H20FN3O2S/c1-11-16(12-5-7-22(11)8-6-12)21-17(23)18-20-10-15(24-18)25-14-4-2-3-13(19)9-14/h2-4,9-12,16H,5-8H2,1H3,(H,21,23)/t11-,16-/m0/s1
InChIKeyFCGQVCMELWAWHR-ZBEGNZNMSA-N
XLogP3.18
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide (CID 70024606) is 5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide is C[C@H]1[C@H](NC(=O)c2ncc(Sc3cccc(F)c3)o2)C2CCN1CC2.
What is the InChIKey of 5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is FCGQVCMELWAWHR-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-11-16(12-5-7-22(11)8-6-12)21-17(23)18-20-10-15(24-18)25-14-4-2-3-13(19)9-14/h2-4,9-12,16H,5-8H2,1H3,(H,21,23)/t11-,16-/m0/s1.
What are the key properties of 5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide?
5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 70024606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).