N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide

C21H23N5OS — CID 21034492

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)N1C=c2cc(C#CCn3cccn3)sc2=CC1
InChIInChI=1S/C21H23N5OS/c27-21(23-19-15-24-10-4-16(19)5-11-24)25-12-6-20-17(14-25)13-18(28-20)3-1-8-26-9-2-7-22-26/h2,6-7,9,13-14,16,19H,4-5,8,10-12,15H2,(H,23,27)/t19-/m0/s1
InChIKeyUQOFBGXXQOBXPM-IBGZPJMESA-N
MW393.52 g/mol
LogP0.63
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide (PubChem CID 21034492) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
PubChem CID21034492
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)N1C=c2cc(C#CCn3cccn3)sc2=CC1
InChIInChI=1S/C21H23N5OS/c27-21(23-19-15-24-10-4-16(19)5-11-24)25-12-6-20-17(14-25)13-18(28-20)3-1-8-26-9-2-7-22-26/h2,6-7,9,13-14,16,19H,4-5,8,10-12,15H2,(H,23,27)/t19-/m0/s1
InChIKeyUQOFBGXXQOBXPM-IBGZPJMESA-N
XLogP0.63
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide with MolForge

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
CID 21034463
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
CID 20806911
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromopyrazole-1-carboxamide
CID 21083535
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79692431
N-(1-azabicyclo[2.2.2]octan-2-yl)-2-(3-pyrazol-1-ylprop-1-ynyl)furo[2,3-c]pyridine-5-carboxamide
CID 90832620
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(ethylamino)pyridine-3-carboxamide
CID 62167440
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 23599499
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methoxy-5-phenylthiophene-2-carboxamide
CID 18180378
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(ethylamino)pyridine-2-carboxamide
CID 62167266
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)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide
CID 10291113
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-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide (CID 21034492) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide is O=C(N[C@H]1CN2CCC1CC2)N1C=c2cc(C#CCn3cccn3)sc2=CC1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide?
The InChIKey is UQOFBGXXQOBXPM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N5OS/c27-21(23-19-15-24-10-4-16(19)5-11-24)25-12-6-20-17(14-25)13-18(28-20)3-1-8-26-9-2-7-22-26/h2,6-7,9,13-14,16,19H,4-5,8,10-12,15H2,(H,23,27)/t19-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide is sourced from PubChem (CID 21034492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).