1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone

C21H25NOS — CID 958084

IUPAC1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone
SMILESO=C(CSCc1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H25NOS/c23-21(17-24-16-20-9-5-2-6-10-20)22-13-11-19(12-14-22)15-18-7-3-1-4-8-18/h1-10,19H,11-17H2
InChIKeyKKWSMSBRJWEUDS-UHFFFAOYSA-N
MW339.50 g/mol
LogP4.40
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone

1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone (PubChem CID 958084) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone
PubChem CID958084
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone
SMILESO=C(CSCc1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H25NOS/c23-21(17-24-16-20-9-5-2-6-10-20)22-13-11-19(12-14-22)15-18-7-3-1-4-8-18/h1-10,19H,11-17H2
InChIKeyKKWSMSBRJWEUDS-UHFFFAOYSA-N
XLogP4.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone 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

AI3-37157
CID 760213
Dimepiperate
CID 91679
Piperidine, N-acetyl-4-benzyl-
CID 299608
6-Phenylthiomorpholin-3-one
CID 20242416
2-(Benzylsulfonyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 1094083
1-(3-Benzylsulfanyl-propionyl)-piperidine-4-carboxylic acid amide
CID 6463287
N-methyl-1-[3-(methylthio)propanoyl]-N-(2-phenylethyl)piperidin-3-amine
CID 23723498
Mga8LX553F
CID 9847345
4-Benzyl-1-(2-phenylsulfanyl-ethyl)-piperidine
CID 12045832
2-((Bis(4-fluorophenyl)methyl)thio)-N-(3-phenylpropyl)acetamide
CID 76318212
2-Benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 90389514
2-Benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 118643967

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone (CID 958084) is 1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone is O=C(CSCc1ccccc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone?
The InChIKey is KKWSMSBRJWEUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS/c23-21(17-24-16-20-9-5-2-6-10-20)22-13-11-19(12-14-22)15-18-7-3-1-4-8-18/h1-10,19H,11-17H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone?
1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone has a molecular weight of 339.50 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-benzylsulfanylethanone is sourced from PubChem (CID 958084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).