N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide

C13H14ClN3OS — CID 18181357

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide
SMILESN#Cc1cc(C(=O)NC2CN3CCC2CC3)sc1Cl
InChIInChI=1S/C13H14ClN3OS/c14-12-9(6-15)5-11(19-12)13(18)16-10-7-17-3-1-8(10)2-4-17/h5,8,10H,1-4,7H2,(H,16,18)
InChIKeyRCRBODVZRXFKFE-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.10
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide (PubChem CID 18181357) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide
PubChem CID18181357
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide
SMILESN#Cc1cc(C(=O)NC2CN3CCC2CC3)sc1Cl
InChIInChI=1S/C13H14ClN3OS/c14-12-9(6-15)5-11(19-12)13(18)16-10-7-17-3-1-8(10)2-4-17/h5,8,10H,1-4,7H2,(H,16,18)
InChIKeyRCRBODVZRXFKFE-UHFFFAOYSA-N
XLogP2.10
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-5-methylthiophene-2-carboxamide
CID 18181690
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyano-4-phenylthiophene-2-carboxamide
CID 18180881
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide
CID 70138519
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-cyanophenyl)-1,3-thiazole-2-carboxamide
CID 18182081
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 77498341
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
CID 77215047
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 10125921
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-chlorophenoxy)thiophene-2-carboxamide
CID 18182118
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,5-dichlorophenyl)benzamide
CID 23599460
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide
CID 22243256
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide (CID 18181357) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide is N#Cc1cc(C(=O)NC2CN3CCC2CC3)sc1Cl.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide?
The InChIKey is RCRBODVZRXFKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c14-12-9(6-15)5-11(19-12)13(18)16-10-7-17-3-1-8(10)2-4-17/h5,8,10H,1-4,7H2,(H,16,18).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide has a molecular weight of 295.80 g/mol, XLogP of 2.10, 2 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-chloro-4-cyanothiophene-2-carboxamide is sourced from PubChem (CID 18181357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).