1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone

C17H25NOS — CID 18538586

IUPAC1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2ccc(SC(C)C)cc2)CC1
InChIInChI=1S/C17H25NOS/c1-13(2)20-17-6-4-15(5-7-17)12-16-8-10-18(11-9-16)14(3)19/h4-7,13,16H,8-12H2,1-3H3
InChIKeyKHWXNUKYIXNYHL-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.99
Rot. Bonds4

About 1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone

1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone (PubChem CID 18538586) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone
PubChem CID18538586
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2ccc(SC(C)C)cc2)CC1
InChIInChI=1S/C17H25NOS/c1-13(2)20-17-6-4-15(5-7-17)12-16-8-10-18(11-9-16)14(3)19/h4-7,13,16H,8-12H2,1-3H3
InChIKeyKHWXNUKYIXNYHL-UHFFFAOYSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone 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

(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90585164
1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone
CID 19390831
4-[(1-acetylpiperidin-4-yl)methyl]-N-ethylbenzamide
CID 110198056
4-[(1-acetylpiperidin-4-yl)methyl]-N-cyclopropylbenzamide
CID 110198053
1-[4-[[4-(1-phenylpropan-2-ylamino)phenyl]methyl]piperidin-1-yl]ethanone
CID 19390855
4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 141216994
1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 129373830
[(3R)-3-aminopyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 119413263
(3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 99626946
(2S)-2-methyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]butan-1-one
CID 92757331
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone (CID 18538586) is 1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cc2ccc(SC(C)C)cc2)CC1.
What is the InChIKey of 1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is KHWXNUKYIXNYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-13(2)20-17-6-4-15(5-7-17)12-16-8-10-18(11-9-16)14(3)19/h4-7,13,16H,8-12H2,1-3H3.
What are the key properties of 1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone?
1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 291.46 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 18538586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).