2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide

C21H25ClN2OS — CID 11531205

IUPAC2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide
SMILESCN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)Nc2ccccc2)C1
InChIInChI=1S/C21H25ClN2OS/c1-24-12-11-20(16-7-9-18(22)10-8-16)17(13-24)14-26-15-21(25)23-19-5-3-2-4-6-19/h2-10,17,20H,11-15H2,1H3,(H,23,25)/t17-,20+/m1/s1
InChIKeyHVVQPXKGRRNRDX-XLIONFOSSA-N
MW388.96 g/mol
LogP4.75
Rot. Bonds6

About 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide

2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide (PubChem CID 11531205) has the molecular formula C21H25ClN2OS and a molecular weight of 388.96 g/mol. Its IUPAC name is 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide
PubChem CID11531205
Molecular FormulaC21H25ClN2OS
Molecular Weight388.96 g/mol
Exact Mass388.14
IUPAC Name2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide
SMILESCN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)Nc2ccccc2)C1
InChIInChI=1S/C21H25ClN2OS/c1-24-12-11-20(16-7-9-18(22)10-8-16)17(13-24)14-26-15-21(25)23-19-5-3-2-4-6-19/h2-10,17,20H,11-15H2,1H3,(H,23,25)/t17-,20+/m1/s1
InChIKeyHVVQPXKGRRNRDX-XLIONFOSSA-N
XLogP4.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.96
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide 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

N-(4-chlorophenyl)-2-{[1-(2,2-diphenylethyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}acetamide
CID 4687157
N-(4-acetamidophenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 894235
N-(2-((3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)ethyl)acetamide
CID 46229969
N-(4-chlorophenyl)-2-oxo-2-(4-phenylpiperidin-1-yl)acetamide
CID 139295362
3-(4-chlorophenyl)-N-[4-(1-piperidinyl)phenyl]acrylamide
CID 878105
N-(biphenyl-2-yl)-2-[(2,6-dichlorobenzyl)sulfanyl]acetamide
CID 2198291
N-(4-Chloro-phenyl)-2-(2,5-dioxo-1-phenethyl-pyrrolidin-3-ylsulfanyl)-acetamide
CID 2853860
N~1~-{2-[(4-chlorobenzyl)thio]ethyl}-N~2~-[(dimethylamino)sulfonyl]-N~2~-phenylglycinamide
CID 2975928
N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-3-[(2-methylbenzyl)sulfonyl]propanamide
CID 3244236
2-{[(2-Chlorophenyl)methyl]sulfanyl}-1-[4-(4-fluorophenyl)piperazin-1-YL]ethan-1-one
CID 3567687
2-{[(2-Chlorophenyl)methyl]sulfanyl}-1-[4-(4-chlorophenyl)piperazin-1-YL]ethan-1-one
CID 4119948
3-[(3-Chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 4219379

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide (CID 11531205) is 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide is CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)Nc2ccccc2)C1.
What is the InChIKey of 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide?
The InChIKey is HVVQPXKGRRNRDX-XLIONFOSSA-N. The full InChI is InChI=1S/C21H25ClN2OS/c1-24-12-11-20(16-7-9-18(22)10-8-16)17(13-24)14-26-15-21(25)23-19-5-3-2-4-6-19/h2-10,17,20H,11-15H2,1H3,(H,23,25)/t17-,20+/m1/s1.
What are the key properties of 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide?
2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide has a molecular weight of 388.96 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-phenylacetamide is sourced from PubChem (CID 11531205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).