4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide

C21H32N4OS — CID 125438027

IUPAC4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide
SMILESO=C(NCCCSc1ccccc1)N1CCN([C@@H]2CN3CCC2CC3)CC1
InChIInChI=1S/C21H32N4OS/c26-21(22-9-4-16-27-19-5-2-1-3-6-19)25-14-12-24(13-15-25)20-17-23-10-7-18(20)8-11-23/h1-3,5-6,18,20H,4,7-17H2,(H,22,26)/t20-/m1/s1
InChIKeySCOMKXKJIPAPOA-HXUWFJFHSA-N
MW388.58 g/mol
LogP2.59
Rot. Bonds6

About 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide

4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide (PubChem CID 125438027) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide
PubChem CID125438027
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide
SMILESO=C(NCCCSc1ccccc1)N1CCN([C@@H]2CN3CCC2CC3)CC1
InChIInChI=1S/C21H32N4OS/c26-21(22-9-4-16-27-19-5-2-1-3-6-19)25-14-12-24(13-15-25)20-17-23-10-7-18(20)8-11-23/h1-3,5-6,18,20H,4,7-17H2,(H,22,26)/t20-/m1/s1
InChIKeySCOMKXKJIPAPOA-HXUWFJFHSA-N
XLogP2.59
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzoyl-N-(3-phenylsulfanylpropyl)piperidine-1-carboxamide
CID 42063342
4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide
CID 126444855
4-(4-hydroxyphenyl)-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide
CID 122560798
4-(dimethylsulfamoyl)-N-(2-phenylsulfanylethyl)piperazine-1-carboxamide
CID 33384848
1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide
CID 72913227
1-(2-methylpropanoyl)-N-(3-phenylsulfanylpropyl)piperidine-4-carboxamide
CID 38572415
N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110894864
N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 34704038
N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide
CID 86999576
2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide
CID 9276329
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
4-formyl-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 108988593

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide (CID 125438027) is 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide is O=C(NCCCSc1ccccc1)N1CCN([C@@H]2CN3CCC2CC3)CC1.
What is the InChIKey of 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide?
The InChIKey is SCOMKXKJIPAPOA-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H32N4OS/c26-21(22-9-4-16-27-19-5-2-1-3-6-19)25-14-12-24(13-15-25)20-17-23-10-7-18(20)8-11-23/h1-3,5-6,18,20H,4,7-17H2,(H,22,26)/t20-/m1/s1.
What are the key properties of 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide?
4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide has a molecular weight of 388.58 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 125438027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).