N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide

C18H19N3O3S — CID 18180632

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C18H19N3O3S/c22-18(19-14-11-20-9-7-12(14)8-10-20)17-6-5-16(25-17)13-3-1-2-4-15(13)21(23)24/h1-6,12,14H,7-11H2,(H,19,22)
InChIKeyXMTVBEXXPIQOAJ-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.15
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide (PubChem CID 18180632) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide
PubChem CID18180632
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C18H19N3O3S/c22-18(19-14-11-20-9-7-12(14)8-10-20)17-6-5-16(25-17)13-3-1-2-4-15(13)21(23)24/h1-6,12,14H,7-11H2,(H,19,22)
InChIKeyXMTVBEXXPIQOAJ-UHFFFAOYSA-N
XLogP3.15
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide
CID 10291113
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-hydroxyphenoxy)thiophene-2-carboxamide
CID 18180782
5-(3-acetylphenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180969
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(1H-imidazol-5-yl)thiophene-2-carboxamide
CID 18181434
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-(4-chloro-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 18180343
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide
CID 70026256
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide
CID 18181309

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide (CID 18180632) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide is O=C(NC1CN2CCC1CC2)c1ccc(-c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide?
The InChIKey is XMTVBEXXPIQOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c22-18(19-14-11-20-9-7-12(14)8-10-20)17-6-5-16(25-17)13-3-1-2-4-15(13)21(23)24/h1-6,12,14H,7-11H2,(H,19,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 3.15, 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-(2-nitrophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 18180632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).