N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide

C17H17F2N3O2 — CID 18181345

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ncc(-c2ccc(F)c(F)c2)o1
InChIInChI=1S/C17H17F2N3O2/c18-12-2-1-11(7-13(12)19)15-8-20-17(24-15)16(23)21-14-9-22-5-3-10(14)4-6-22/h1-2,7-8,10,14H,3-6,9H2,(H,21,23)
InChIKeyNHNZOCMTMWRUNW-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.44
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide (PubChem CID 18181345) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide
PubChem CID18181345
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ncc(-c2ccc(F)c(F)c2)o1
InChIInChI=1S/C17H17F2N3O2/c18-12-2-1-11(7-13(12)19)15-8-20-17(24-15)16(23)21-14-9-22-5-3-10(14)4-6-22/h1-2,7-8,10,14H,3-6,9H2,(H,21,23)
InChIKeyNHNZOCMTMWRUNW-UHFFFAOYSA-N
XLogP2.44
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide (CID 18181345) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide is O=C(NC1CN2CCC1CC2)c1ncc(-c2ccc(F)c(F)c2)o1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide?
The InChIKey is NHNZOCMTMWRUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c18-12-2-1-11(7-13(12)19)15-8-20-17(24-15)16(23)21-14-9-22-5-3-10(14)4-6-22/h1-2,7-8,10,14H,3-6,9H2,(H,21,23).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide has a molecular weight of 333.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,4-difluorophenyl)-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 18181345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).