N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid

C16H21N3O4S2 — CID 87925336

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(N[C@H]1CN2CCC1CC2)c1cc2cscc2cn1
InChIInChI=1S/C15H17N3OS.CH4O3S/c19-15(13-5-11-8-20-9-12(11)6-16-13)17-14-7-18-3-1-10(14)2-4-18;1-5(2,3)4/h5-6,8-10,14H,1-4,7H2,(H,17,19);1H3,(H,2,3,4)/t14-;/m0./s1
InChIKeyBCKKMCXDLFONPN-UQKRIMTDSA-N
MW383.50 g/mol
LogP1.62
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid (PubChem CID 87925336) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid
PubChem CID87925336
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(N[C@H]1CN2CCC1CC2)c1cc2cscc2cn1
InChIInChI=1S/C15H17N3OS.CH4O3S/c19-15(13-5-11-8-20-9-12(11)6-16-13)17-14-7-18-3-1-10(14)2-4-18;1-5(2,3)4/h5-6,8-10,14H,1-4,7H2,(H,17,19);1H3,(H,2,3,4)/t14-;/m0./s1
InChIKeyBCKKMCXDLFONPN-UQKRIMTDSA-N
XLogP1.62
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-c]pyridine-5-carboxamide
CID 22047030
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]furo[2,3-c]pyridine-5-(11C)carboxamide
CID 10084487
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide
CID 22243597
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methylpiperazin-1-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 10178168
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-cyanoisoquinoline-3-carboxamide
CID 22243256
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3-dihydrofuro[2,3-c]pyridine-5-carboxamide
CID 22047049
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[formyl(methyl)amino]thieno[2,3-c]pyridine-5-carboxamide
CID 87925247
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-oxopyrrolidin-1-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 10292587
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(ethylamino)pyrazine-2-carboxamide
CID 107374254
N-(1-azabicyclo[2.2.1]heptan-3-yl)-6-cyanoisoquinoline-3-carboxamide
CID 22243610

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid (CID 87925336) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid is CS(=O)(=O)O.O=C(N[C@H]1CN2CCC1CC2)c1cc2cscc2cn1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid?
The InChIKey is BCKKMCXDLFONPN-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H17N3OS.CH4O3S/c19-15(13-5-11-8-20-9-12(11)6-16-13)17-14-7-18-3-1-10(14)2-4-18;1-5(2,3)4/h5-6,8-10,14H,1-4,7H2,(H,17,19);1H3,(H,2,3,4)/t14-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid has a molecular weight of 383.50 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid is sourced from PubChem (CID 87925336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).