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

C17H17F2N3OS — CID 18180833

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ncc(-c2cc(F)cc(F)c2)s1
InChIInChI=1S/C17H17F2N3OS/c18-12-5-11(6-13(19)7-12)15-8-20-17(24-15)16(23)21-14-9-22-3-1-10(14)2-4-22/h5-8,10,14H,1-4,9H2,(H,21,23)
InChIKeyATPOWHVRMKSVFH-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.91
Rot. Bonds3

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

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide (PubChem CID 18180833) has the molecular formula C17H17F2N3OS and a molecular weight of 349.41 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide
PubChem CID18180833
Molecular FormulaC17H17F2N3OS
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ncc(-c2cc(F)cc(F)c2)s1
InChIInChI=1S/C17H17F2N3OS/c18-12-5-11(6-13(19)7-12)15-8-20-17(24-15)16(23)21-14-9-22-3-1-10(14)2-4-22/h5-8,10,14H,1-4,9H2,(H,21,23)
InChIKeyATPOWHVRMKSVFH-UHFFFAOYSA-N
XLogP2.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxyphenyl)-1,3-thiazole-2-carboxamide
CID 18181916
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide
CID 70025854
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,5-difluorophenyl)-1,3-thiazole-5-carboxamide
CID 18181077
5-(4-acetamidophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18181261
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxyphenyl)-1,3-thiazole-2-carboxamide
CID 10154517
5-(3,5-difluorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18180950
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(3-hydroxyphenyl)-1,3-thiazole-2-carboxamide
CID 20815096
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,3-thiazole-2-carboxamide
CID 20815131
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-cyanophenyl)-1,3-thiazole-2-carboxamide
CID 18182081
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-nitrophenyl)-1,3-thiazole-2-carboxamide;1,3-thiazole-2-carboxamide
CID 157269587
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 18181918
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 10125921

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide (CID 18180833) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide is O=C(NC1CN2CCC1CC2)c1ncc(-c2cc(F)cc(F)c2)s1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide?
The InChIKey is ATPOWHVRMKSVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3OS/c18-12-5-11(6-13(19)7-12)15-8-20-17(24-15)16(23)21-14-9-22-3-1-10(14)2-4-22/h5-8,10,14H,1-4,9H2,(H,21,23).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 2.91, 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-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 18180833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).