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

C19H23N3O3S3 — CID 18182099

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide
SMILESCS(=O)(=O)Nc1ccccc1Sc1ccc(C(=O)NC2CN3CCC2CC3)s1
InChIInChI=1S/C19H23N3O3S3/c1-28(24,25)21-14-4-2-3-5-16(14)26-18-7-6-17(27-18)19(23)20-15-12-22-10-8-13(15)9-11-22/h2-7,13,15,21H,8-12H2,1H3,(H,20,23)
InChIKeyKEGFGJPFKLVATD-UHFFFAOYSA-N
MW437.61 g/mol
LogP3.09
Rot. Bonds6

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

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide (PubChem CID 18182099) has the molecular formula C19H23N3O3S3 and a molecular weight of 437.61 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide
PubChem CID18182099
Molecular FormulaC19H23N3O3S3
Molecular Weight437.61 g/mol
Exact Mass437.09
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide
SMILESCS(=O)(=O)Nc1ccccc1Sc1ccc(C(=O)NC2CN3CCC2CC3)s1
InChIInChI=1S/C19H23N3O3S3/c1-28(24,25)21-14-4-2-3-5-16(14)26-18-7-6-17(27-18)19(23)20-15-12-22-10-8-13(15)9-11-22/h2-7,13,15,21H,8-12H2,1H3,(H,20,23)
InChIKeyKEGFGJPFKLVATD-UHFFFAOYSA-N
XLogP3.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide
CID 18181464
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(furan-3-ylsulfanyl)thiophene-2-carboxamide
CID 18181430
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-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(5-methoxy-1,3,4-oxadiazol-2-yl)sulfanyl]thiophene-2-carboxamide
CID 18181796
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-(2-hydroxyphenoxy)thiophene-2-carboxamide
CID 18180782
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydrazinylbenzamide
CID 55052611
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 23599499
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 10271460
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-chlorophenoxy)thiophene-2-carboxamide
CID 18182118

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide (CID 18182099) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide is CS(=O)(=O)Nc1ccccc1Sc1ccc(C(=O)NC2CN3CCC2CC3)s1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide?
The InChIKey is KEGFGJPFKLVATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S3/c1-28(24,25)21-14-4-2-3-5-16(14)26-18-7-6-17(27-18)19(23)20-15-12-22-10-8-13(15)9-11-22/h2-7,13,15,21H,8-12H2,1H3,(H,20,23).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 3.09, 6 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-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide is sourced from PubChem (CID 18182099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).