N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide

C17H18ClN3O2S — CID 18181776

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(Oc2cccc(Cl)n2)s1
InChIInChI=1S/C17H18ClN3O2S/c18-14-2-1-3-15(20-14)23-16-5-4-13(24-16)17(22)19-12-10-21-8-6-11(12)7-9-21/h1-5,11-12H,6-10H2,(H,19,22)
InChIKeyMXRCBKMZOHWZST-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.41
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide (PubChem CID 18181776) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide
PubChem CID18181776
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(Oc2cccc(Cl)n2)s1
InChIInChI=1S/C17H18ClN3O2S/c18-14-2-1-3-15(20-14)23-16-5-4-13(24-16)17(22)19-12-10-21-8-6-11(12)7-9-21/h1-5,11-12H,6-10H2,(H,19,22)
InChIKeyMXRCBKMZOHWZST-UHFFFAOYSA-N
XLogP3.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-chlorophenoxy)thiophene-2-carboxamide
CID 18182118
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-hydroxyphenoxy)thiophene-2-carboxamide
CID 18180782
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-chloro-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 18180343
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenylthiophene-2-(11C)carboxamide
CID 10041150
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-morpholin-4-ylphenoxy)thiophene-2-carboxamide
CID 18180558
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[4-[(2,2-difluoroacetyl)amino]phenoxy]thiophene-2-carboxamide
CID 18344930
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-quinolin-8-ylthiophene-2-carboxamide
CID 10155631
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 23599499
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 10271460
N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-(5-chlorothiophen-2-yl)thiophene-2-carboxamide
CID 22350872
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide
CID 10291113
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfinylthiophene-2-carboxamide
CID 10178786

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide (CID 18181776) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide is O=C(NC1CN2CCC1CC2)c1ccc(Oc2cccc(Cl)n2)s1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide?
The InChIKey is MXRCBKMZOHWZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c18-14-2-1-3-15(20-14)23-16-5-4-13(24-16)17(22)19-12-10-21-8-6-11(12)7-9-21/h1-5,11-12H,6-10H2,(H,19,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide has a molecular weight of 363.87 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(6-chloro-2-pyridinyl)oxy]thiophene-2-carboxamide is sourced from PubChem (CID 18181776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).