N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide

C19H19N3OS — CID 70138519

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide
SMILESN#Cc1cccc(-c2csc(C(=O)N[C@H]3CN4CCC3CC4)c2)c1
InChIInChI=1S/C19H19N3OS/c20-10-13-2-1-3-15(8-13)16-9-18(24-12-16)19(23)21-17-11-22-6-4-14(17)5-7-22/h1-3,8-9,12,14,17H,4-7,11H2,(H,21,23)/t17-/m0/s1
InChIKeyHAQJIBGOKWBBKH-KRWDZBQOSA-N
MW337.45 g/mol
LogP3.11
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide (PubChem CID 70138519) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide
PubChem CID70138519
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide
SMILESN#Cc1cccc(-c2csc(C(=O)N[C@H]3CN4CCC3CC4)c2)c1
InChIInChI=1S/C19H19N3OS/c20-10-13-2-1-3-15(8-13)16-9-18(24-12-16)19(23)21-17-11-22-6-4-14(17)5-7-22/h1-3,8-9,12,14,17H,4-7,11H2,(H,21,23)/t17-/m0/s1
InChIKeyHAQJIBGOKWBBKH-KRWDZBQOSA-N
XLogP3.11
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
CID 77215047
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide
CID 69430716
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-chloro-4-cyanothiophene-2-carboxamide
CID 18181357
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-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide
CID 10291113
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-fluorophenyl)benzamide
CID 67326377
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-cyano-3-pyridinyl)benzamide
CID 125161692
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)-4-methoxy-5-phenylthiophene-2-carboxamide
CID 18180378

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide (CID 70138519) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide is N#Cc1cccc(-c2csc(C(=O)N[C@H]3CN4CCC3CC4)c2)c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide?
The InChIKey is HAQJIBGOKWBBKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3OS/c20-10-13-2-1-3-15(8-13)16-9-18(24-12-16)19(23)21-17-11-22-6-4-14(17)5-7-22/h1-3,8-9,12,14,17H,4-7,11H2,(H,21,23)/t17-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 70138519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).