N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide

C18H23N3OS2 — CID 22573257

IUPACN-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide
SMILESCC1CC2CCN1CC2NC(=O)c1ccc(SN2CC=CS2)cc1
InChIInChI=1S/C18H23N3OS2/c1-13-11-15-7-9-20(13)12-17(15)19-18(22)14-3-5-16(6-4-14)24-21-8-2-10-23-21/h2-6,10,13,15,17H,7-9,11-12H2,1H3,(H,19,22)
InChIKeyPWHNEUZCUDFWMB-UHFFFAOYSA-N
MW361.54 g/mol
LogP3.38
Rot. Bonds4

About N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide

N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide (PubChem CID 22573257) has the molecular formula C18H23N3OS2 and a molecular weight of 361.54 g/mol. Its IUPAC name is N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide
PubChem CID22573257
Molecular FormulaC18H23N3OS2
Molecular Weight361.54 g/mol
Exact Mass361.13
IUPAC NameN-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide
SMILESCC1CC2CCN1CC2NC(=O)c1ccc(SN2CC=CS2)cc1
InChIInChI=1S/C18H23N3OS2/c1-13-11-15-7-9-20(13)12-17(15)19-18(22)14-3-5-16(6-4-14)24-21-8-2-10-23-21/h2-6,10,13,15,17H,7-9,11-12H2,1H3,(H,19,22)
InChIKeyPWHNEUZCUDFWMB-UHFFFAOYSA-N
XLogP3.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide
CID 22573639
N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-oxazol-2-yloxy)benzamide
CID 10149827
N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-thiazol-2-yloxy)benzamide
CID 10172198
4-(3-fluorophenoxy)-N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 10308998
4-[(4-chloro-2-pyridinyl)oxy]-N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 22573635
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide
CID 89102396
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
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-(4-chlorothiophen-2-yl)sulfanylbenzamide
CID 18383467
4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897021
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-(2-chlorophenyl)sulfanylbenzamide
CID 18383684

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide?
The IUPAC name of N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide (CID 22573257) is N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide.
What is the SMILES notation for N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide?
The canonical SMILES for N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide is CC1CC2CCN1CC2NC(=O)c1ccc(SN2CC=CS2)cc1.
What is the InChIKey of N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide?
The InChIKey is PWHNEUZCUDFWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS2/c1-13-11-15-7-9-20(13)12-17(15)19-18(22)14-3-5-16(6-4-14)24-21-8-2-10-23-21/h2-6,10,13,15,17H,7-9,11-12H2,1H3,(H,19,22).
What are the key properties of N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide?
N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide has a molecular weight of 361.54 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide is sourced from PubChem (CID 22573257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).