N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide

C20H21N3OS — CID 21034438

IUPACN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2cc3sc4ccccc4c3cn2)C2CCN1CC2
InChIInChI=1S/C20H21N3OS/c1-12-19(13-6-8-23(12)9-7-13)22-20(24)16-10-18-15(11-21-16)14-4-2-3-5-17(14)25-18/h2-5,10-13,19H,6-9H2,1H3,(H,22,24)/t12-,19-/m0/s1
InChIKeyZIDUDESSRYFLPU-BUXKBTBVSA-N
MW351.48 g/mol
LogP3.66
Rot. Bonds2

About N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide

N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide (PubChem CID 21034438) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide
PubChem CID21034438
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2cc3sc4ccccc4c3cn2)C2CCN1CC2
InChIInChI=1S/C20H21N3OS/c1-12-19(13-6-8-23(12)9-7-13)22-20(24)16-10-18-15(11-21-16)14-4-2-3-5-17(14)25-18/h2-5,10-13,19H,6-9H2,1H3,(H,22,24)/t12-,19-/m0/s1
InChIKeyZIDUDESSRYFLPU-BUXKBTBVSA-N
XLogP3.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide?
The IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide (CID 21034438) is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide is C[C@H]1[C@H](NC(=O)c2cc3sc4ccccc4c3cn2)C2CCN1CC2.
What is the InChIKey of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide?
The InChIKey is ZIDUDESSRYFLPU-BUXKBTBVSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-12-19(13-6-8-23(12)9-7-13)22-20(24)16-10-18-15(11-21-16)14-4-2-3-5-17(14)25-18/h2-5,10-13,19H,6-9H2,1H3,(H,22,24)/t12-,19-/m0/s1.
What are the key properties of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide?
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 351.48 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 21034438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).