N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide

C21H21N3O3S2 — CID 66814772

IUPACN-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide
SMILESO=C(N[C@@H]1C[C@@H]2CCN(C2)C1)c1cc2sc(S(=O)(=O)c3ccccc3)cc2cn1
InChIInChI=1S/C21H21N3O3S2/c25-21(23-16-8-14-6-7-24(12-14)13-16)18-10-19-15(11-22-18)9-20(28-19)29(26,27)17-4-2-1-3-5-17/h1-5,9-11,14,16H,6-8,12-13H2,(H,23,25)/t14-,16+/m0/s1
InChIKeyKAJYPAFJKVSPIT-GOEBONIOSA-N
MW427.55 g/mol
LogP2.95
Rot. Bonds4

About N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide

N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide (PubChem CID 66814772) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide
PubChem CID66814772
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC NameN-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide
SMILESO=C(N[C@@H]1C[C@@H]2CCN(C2)C1)c1cc2sc(S(=O)(=O)c3ccccc3)cc2cn1
InChIInChI=1S/C21H21N3O3S2/c25-21(23-16-8-14-6-7-24(12-14)13-16)18-10-19-15(11-22-18)9-20(28-19)29(26,27)17-4-2-1-3-5-17/h1-5,9-11,14,16H,6-8,12-13H2,(H,23,25)/t14-,16+/m0/s1
InChIKeyKAJYPAFJKVSPIT-GOEBONIOSA-N
XLogP2.95
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopropylamino)thieno[3,2-c]pyridine-6-carboxamide
CID 22389351
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide
CID 66815162
N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(azetidine-1-carbonyl)thieno[3,2-c]pyridine-6-carboxamide
CID 66814494
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-2-thiomorpholin-4-ylthieno[3,2-c]pyridine-6-carboxamide
CID 20806876
N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(diethylamino)thieno[3,2-c]pyridine-6-carboxamide
CID 66814922
2-[acetyl(methyl)amino]-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]thieno[3,2-c]pyridine-6-carboxamide
CID 66814918
N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-methylsulfonylfuro[3,2-c]pyridine-6-carboxamide
CID 66814350
N-(1-azabicyclo[3.2.1]octan-3-yl)-[1,3]thiazolo[5,4-c]pyridine-6-carboxamide
CID 22591307
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-2-sulfanylfuro[3,2-c]pyridine-6-carboxamide
CID 66815047
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-2-methylfuro[3,2-c]pyridine-6-carboxamide
CID 66814738
N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-bromofuro[2,3-c]pyridine-5-carboxamide
CID 66815107
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]furo[2,3-c]pyridine-5-carboxamide;hydrochloride
CID 25014728

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide?
The IUPAC name of N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide (CID 66814772) is N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide is O=C(N[C@@H]1C[C@@H]2CCN(C2)C1)c1cc2sc(S(=O)(=O)c3ccccc3)cc2cn1.
What is the InChIKey of N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide?
The InChIKey is KAJYPAFJKVSPIT-GOEBONIOSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c25-21(23-16-8-14-6-7-24(12-14)13-16)18-10-19-15(11-22-18)9-20(28-19)29(26,27)17-4-2-1-3-5-17/h1-5,9-11,14,16H,6-8,12-13H2,(H,23,25)/t14-,16+/m0/s1.
What are the key properties of N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide?
N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-2-(benzenesulfonyl)thieno[3,2-c]pyridine-6-carboxamide is sourced from PubChem (CID 66814772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).