N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide

C18H21N3O3S3 — CID 18181464

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide
SMILESNS(=O)(=O)c1cccc(Sc2ccc(C(=O)NC3CN4CCC3CC4)s2)c1
InChIInChI=1S/C18H21N3O3S3/c19-27(23,24)14-3-1-2-13(10-14)25-17-5-4-16(26-17)18(22)20-15-11-21-8-6-12(15)7-9-21/h1-5,10,12,15H,6-9,11H2,(H,20,22)(H2,19,23,24)
InChIKeyCXTBAVDSKUGFNT-UHFFFAOYSA-N
MW423.59 g/mol
LogP2.37
Rot. Bonds5

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide (PubChem CID 18181464) has the molecular formula C18H21N3O3S3 and a molecular weight of 423.59 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide
PubChem CID18181464
Molecular FormulaC18H21N3O3S3
Molecular Weight423.59 g/mol
Exact Mass423.07
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide
SMILESNS(=O)(=O)c1cccc(Sc2ccc(C(=O)NC3CN4CCC3CC4)s2)c1
InChIInChI=1S/C18H21N3O3S3/c19-27(23,24)14-3-1-2-13(10-14)25-17-5-4-16(26-17)18(22)20-15-11-21-8-6-12(15)7-9-21/h1-5,10,12,15H,6-9,11H2,(H,20,22)(H2,19,23,24)
InChIKeyCXTBAVDSKUGFNT-UHFFFAOYSA-N
XLogP2.37
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(furan-3-ylsulfanyl)thiophene-2-carboxamide
CID 18181430
5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180951
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide
CID 18182099
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(1,3-thiazol-5-ylsulfanyl)thiophene-2-carboxamide
CID 18180518
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(1,3,4-thiadiazol-2-ylsulfanyl)thiophene-2-carboxamide
CID 18181872
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenylthiophene-2-(11C)carboxamide
CID 10041150
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-chlorophenyl)sulfanyl-1,3-thiazole-2-carboxamide
CID 18180780
3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide
CID 43121602
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(5-methoxy-1,3,4-oxadiazol-2-yl)sulfanyl]thiophene-2-carboxamide
CID 18181796
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide
CID 10291113
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-hydroxyphenoxy)thiophene-2-carboxamide
CID 18180782
5-(3-acetylphenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180969

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide (CID 18181464) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide is NS(=O)(=O)c1cccc(Sc2ccc(C(=O)NC3CN4CCC3CC4)s2)c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide?
The InChIKey is CXTBAVDSKUGFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S3/c19-27(23,24)14-3-1-2-13(10-14)25-17-5-4-16(26-17)18(22)20-15-11-21-8-6-12(15)7-9-21/h1-5,10,12,15H,6-9,11H2,(H,20,22)(H2,19,23,24).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide has a molecular weight of 423.59 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide is sourced from PubChem (CID 18181464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).