N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide

C15H19IN2OS — CID 89102396

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(SCI)cc1
InChIInChI=1S/C15H19IN2OS/c16-10-20-13-3-1-12(2-4-13)15(19)17-14-9-18-7-5-11(14)6-8-18/h1-4,11,14H,5-10H2,(H,17,19)
InChIKeyIWOOYEQXNVFARA-UHFFFAOYSA-N
MW402.30 g/mol
LogP3.00
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide (PubChem CID 89102396) has the molecular formula C15H19IN2OS and a molecular weight of 402.30 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide
PubChem CID89102396
Molecular FormulaC15H19IN2OS
Molecular Weight402.30 g/mol
Exact Mass402.03
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(SCI)cc1
InChIInChI=1S/C15H19IN2OS/c16-10-20-13-3-1-12(2-4-13)15(19)17-14-9-18-7-5-11(14)6-8-18/h1-4,11,14H,5-10H2,(H,17,19)
InChIKeyIWOOYEQXNVFARA-UHFFFAOYSA-N
XLogP3.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877
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)benzamide;hydrochloride
CID 19766290
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide
CID 18383467
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-(2-chlorophenyl)sulfanylbenzamide
CID 18383684
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide
CID 18399885
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3,4-oxadiazol-2-ylsulfanyl)benzamide
CID 18383636
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-propoxybenzamide
CID 5136899
4-(5-acetylfuran-2-yl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383861

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide (CID 89102396) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide is O=C(NC1CN2CCC1CC2)c1ccc(SCI)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide?
The InChIKey is IWOOYEQXNVFARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2OS/c16-10-20-13-3-1-12(2-4-13)15(19)17-14-9-18-7-5-11(14)6-8-18/h1-4,11,14H,5-10H2,(H,17,19).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide has a molecular weight of 402.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide is sourced from PubChem (CID 89102396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).