N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide

C18H19ClN2OS2 — CID 18383467

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(Sc2cc(Cl)cs2)cc1
InChIInChI=1S/C18H19ClN2OS2/c19-14-9-17(23-11-14)24-15-3-1-13(2-4-15)18(22)20-16-10-21-7-5-12(16)6-8-21/h1-4,9,11-12,16H,5-8,10H2,(H,20,22)
InChIKeyLIPTUAJNRNMKKT-UHFFFAOYSA-N
MW378.95 g/mol
LogP4.38
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide (PubChem CID 18383467) has the molecular formula C18H19ClN2OS2 and a molecular weight of 378.95 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide
PubChem CID18383467
Molecular FormulaC18H19ClN2OS2
Molecular Weight378.95 g/mol
Exact Mass378.06
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(Sc2cc(Cl)cs2)cc1
InChIInChI=1S/C18H19ClN2OS2/c19-14-9-17(23-11-14)24-15-3-1-13(2-4-15)18(22)20-16-10-21-7-5-12(16)6-8-21/h1-4,9,11-12,16H,5-8,10H2,(H,20,22)
InChIKeyLIPTUAJNRNMKKT-UHFFFAOYSA-N
XLogP4.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-chlorophenyl)sulfanylbenzamide
CID 18383684
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide
CID 18399885
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide
CID 89102396
5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180951
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide
CID 18383812
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide
CID 22045891
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3,4-oxadiazol-2-ylsulfanyl)benzamide
CID 18383636
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide
CID 11976725
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide (CID 18383467) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide is O=C(NC1CN2CCC1CC2)c1ccc(Sc2cc(Cl)cs2)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide?
The InChIKey is LIPTUAJNRNMKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2OS2/c19-14-9-17(23-11-14)24-15-3-1-13(2-4-15)18(22)20-16-10-21-7-5-12(16)6-8-21/h1-4,9,11-12,16H,5-8,10H2,(H,20,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide has a molecular weight of 378.95 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide is sourced from PubChem (CID 18383467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).