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

C21H24N2O2S — CID 22045891

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide
SMILESCOc1cccc(Sc2ccc(C(=O)NC3CN4CCC3CC4)cc2)c1
InChIInChI=1S/C21H24N2O2S/c1-25-17-3-2-4-19(13-17)26-18-7-5-16(6-8-18)21(24)22-20-14-23-11-9-15(20)10-12-23/h2-8,13,15,20H,9-12,14H2,1H3,(H,22,24)
InChIKeyJCSBMXNAKDQAOW-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.67
Rot. Bonds5

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

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide (PubChem CID 22045891) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide
PubChem CID22045891
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide
SMILESCOc1cccc(Sc2ccc(C(=O)NC3CN4CCC3CC4)cc2)c1
InChIInChI=1S/C21H24N2O2S/c1-25-17-3-2-4-19(13-17)26-18-7-5-16(6-8-18)21(24)22-20-14-23-11-9-15(20)10-12-23/h2-8,13,15,20H,9-12,14H2,1H3,(H,22,24)
InChIKeyJCSBMXNAKDQAOW-UHFFFAOYSA-N
XLogP3.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-methoxyphenoxy)benzamide
CID 10154995
4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide
CID 22573799
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-[(2-methoxy-1H-imidazol-5-yl)sulfanyl]benzamide
CID 10291907
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(4-methoxy-2-pyridinyl)oxy]benzamide
CID 18383331
N-(2-azabicyclo[2.2.1]heptan-6-yl)-4-(3-methoxyphenyl)sulfanylbenzamide
CID 22573441
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-chlorophenyl)sulfanylbenzamide
CID 18383684
4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 18337451
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxynaphthalene-2-carboxamide
CID 10286402
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3,4-dimethoxyphenyl)benzamide
CID 121494527
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide
CID 18383467
3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide
CID 18337457

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide (CID 22045891) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide is COc1cccc(Sc2ccc(C(=O)NC3CN4CCC3CC4)cc2)c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide?
The InChIKey is JCSBMXNAKDQAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-25-17-3-2-4-19(13-17)26-18-7-5-16(6-8-18)21(24)22-20-14-23-11-9-15(20)10-12-23/h2-8,13,15,20H,9-12,14H2,1H3,(H,22,24).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide has a molecular weight of 368.50 g/mol, XLogP of 3.67, 5 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-(3-methoxyphenyl)sulfanylbenzamide is sourced from PubChem (CID 22045891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).