N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide

C19H20N4OS — CID 18383812

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide
SMILESN#Cc1ccc(Sc2ccc(C(=O)NC3CN4CCC3CC4)cc2)[nH]1
InChIInChI=1S/C19H20N4OS/c20-11-15-3-6-18(21-15)25-16-4-1-14(2-5-16)19(24)22-17-12-23-9-7-13(17)8-10-23/h1-6,13,17,21H,7-10,12H2,(H,22,24)
InChIKeyKUDZULGYMHNZIH-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.86
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide (PubChem CID 18383812) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide
PubChem CID18383812
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide
SMILESN#Cc1ccc(Sc2ccc(C(=O)NC3CN4CCC3CC4)cc2)[nH]1
InChIInChI=1S/C19H20N4OS/c20-11-15-3-6-18(21-15)25-16-4-1-14(2-5-16)19(24)22-17-12-23-9-7-13(17)8-10-23/h1-6,13,17,21H,7-10,12H2,(H,22,24)
InChIKeyKUDZULGYMHNZIH-UHFFFAOYSA-N
XLogP2.86
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide with MolForge

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Related Compounds

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-[(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-(2-chlorophenyl)sulfanylbenzamide
CID 18383684
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)-4-(1,3,4-oxadiazol-2-ylsulfanyl)benzamide
CID 18383636
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide
CID 89102396
4-(5-acetylfuran-2-yl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383861
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
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-(3-methoxyphenyl)sulfanylbenzamide
CID 22045891
4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 18337451

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide (CID 18383812) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide is N#Cc1ccc(Sc2ccc(C(=O)NC3CN4CCC3CC4)cc2)[nH]1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide?
The InChIKey is KUDZULGYMHNZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c20-11-15-3-6-18(21-15)25-16-4-1-14(2-5-16)19(24)22-17-12-23-9-7-13(17)8-10-23/h1-6,13,17,21H,7-10,12H2,(H,22,24).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide has a molecular weight of 352.46 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 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-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide is sourced from PubChem (CID 18383812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).