1'-[(Phenylthio)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

C23H33N3O2S — CID 16189063

IUPAC2-phenylsulfanyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone
SMILESC1CCN(C1)C(=O)C2CCN(CC2)C3CCN(CC3)C(=O)CSC4=CC=CC=C4
InChIInChI=1S/C23H33N3O2S/c27-22(18-29-21-6-2-1-3-7-21)25-16-10-20(11-17-25)24-14-8-19(9-15-24)23(28)26-12-4-5-13-26/h1-3,6-7,19-20H,4-5,8-18H2
InChIKeyYRSLWUIPRBEYPL-UHFFFAOYSA-N
MW415.60 g/mol
LogP3.00
Rot. Bonds5

About 1'-[(Phenylthio)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

1'-[(Phenylthio)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine (PubChem CID 16189063) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1'-[(Phenylthio)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine
PubChem CID16189063
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Name2-phenylsulfanyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone
SMILESC1CCN(C1)C(=O)C2CCN(CC2)C3CCN(CC3)C(=O)CSC4=CC=CC=C4
InChIInChI=1S/C23H33N3O2S/c27-22(18-29-21-6-2-1-3-7-21)25-16-10-20(11-17-25)24-14-8-19(9-15-24)23(28)26-12-4-5-13-26/h1-3,6-7,19-20H,4-5,8-18H2
InChIKeyYRSLWUIPRBEYPL-UHFFFAOYSA-N
XLogP3.00
TPSA69.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity544

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Phenylsulfanyl-propionyl)-piperidine-4-carboxylic acid amide
CID 769769
N-cyclopropyl-1'-[(phenylthio)acetyl]-1,4'-bipiperidine-4-carboxamide
CID 16190808
1-[1-(2-Phenylsulfanylacetyl)piperidin-4-yl]piperidin-2-one
CID 71848097
1-Ethyl-4-({4-[(4-methylphenyl)thio]-1-piperidinyl}carbonyl)-2-pyrrolidinone
CID 72869184
CID 134797665
CID 134797665
2-(4-Fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 22054661
[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 134373677
1-[4-[3-(4-Fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 134373678
1-[4-[3-(4-Fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 134373709
[3-(4-Fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone
CID 134373762
[3-(4-Fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 134373986
4-[3-(4-Fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde
CID 134374261

Frequently Asked Questions

What is the IUPAC name of 1'-[(Phenylthio)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine?
The IUPAC name of 1'-[(Phenylthio)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine (CID 16189063) is 2-phenylsulfanyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1'-[(Phenylthio)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine?
The canonical SMILES for 1'-[(Phenylthio)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine is C1CCN(C1)C(=O)C2CCN(CC2)C3CCN(CC3)C(=O)CSC4=CC=CC=C4.
What is the InChIKey of 1'-[(Phenylthio)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine?
The InChIKey is YRSLWUIPRBEYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S/c27-22(18-29-21-6-2-1-3-7-21)25-16-10-20(11-17-25)24-14-8-19(9-15-24)23(28)26-12-4-5-13-26/h1-3,6-7,19-20H,4-5,8-18H2.
What are the key properties of 1'-[(Phenylthio)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine?
1'-[(Phenylthio)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine has a molecular weight of 415.60 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(Phenylthio)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine is sourced from PubChem (CID 16189063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).