N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide

C22H21N3OS — CID 20806911

IUPACN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
SMILESO=C(NC1CN2CC[C@H]1C2)N1C=c2cc(C#Cc3ccccc3)sc2=CC1
InChIInChI=1S/C22H21N3OS/c26-22(23-20-15-24-10-8-17(20)13-24)25-11-9-21-18(14-25)12-19(27-21)7-6-16-4-2-1-3-5-16/h1-5,9,12,14,17,20H,8,10-11,13,15H2,(H,23,26)/t17-,20?/m0/s1
InChIKeyFOMYMJNWSKVONE-DIMJTDRSSA-N
MW375.50 g/mol
LogP1.40
Rot. Bonds1

About N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide

N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide (PubChem CID 20806911) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
PubChem CID20806911
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC NameN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
SMILESO=C(NC1CN2CC[C@H]1C2)N1C=c2cc(C#Cc3ccccc3)sc2=CC1
InChIInChI=1S/C22H21N3OS/c26-22(23-20-15-24-10-8-17(20)13-24)25-11-9-21-18(14-25)12-19(27-21)7-6-16-4-2-1-3-5-16/h1-5,9,12,14,17,20H,8,10-11,13,15H2,(H,23,26)/t17-,20?/m0/s1
InChIKeyFOMYMJNWSKVONE-DIMJTDRSSA-N
XLogP1.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(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
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(2-phenylethynyl)furo[2,3-c]pyridine-7-carboxamide
CID 91221146
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide
CID 21034462
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide
CID 21083403
N-[(3R,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 59113572
N-(1-azabicyclo[2.2.1]heptan-3-yl)-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide
CID 22350586
N-(1-azabicyclo[2.2.1]heptan-3-yl)-4-phenoxybenzamide
CID 22573649
N-[(3R,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-5-phenylfuran-2-carboxamide
CID 59113576
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide
CID 22350489
(5-phenylthiophen-2-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
CID 69301942

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide?
The IUPAC name of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide (CID 20806911) is N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide?
The canonical SMILES for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide is O=C(NC1CN2CC[C@H]1C2)N1C=c2cc(C#Cc3ccccc3)sc2=CC1.
What is the InChIKey of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide?
The InChIKey is FOMYMJNWSKVONE-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H21N3OS/c26-22(23-20-15-24-10-8-17(20)13-24)25-11-9-21-18(14-25)12-19(27-21)7-6-16-4-2-1-3-5-16/h1-5,9,12,14,17,20H,8,10-11,13,15H2,(H,23,26)/t17-,20?/m0/s1.
What are the key properties of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide?
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide is sourced from PubChem (CID 20806911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).