2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone

C24H31N3OS — CID 25274910

IUPAC2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone
SMILESCSc1ccc(CC(=O)N2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C24H31N3OS/c1-29-23-11-9-20(10-12-23)18-24(28)27-13-5-8-22(19-27)26-16-14-25(15-17-26)21-6-3-2-4-7-21/h2-4,6-7,9-12,22H,5,8,13-19H2,1H3/t22-/m0/s1
InChIKeyPCDBQGLUVKCZRG-QFIPXVFZSA-N
MW409.60 g/mol
LogP3.76
Rot. Bonds5

About 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone

2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone (PubChem CID 25274910) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone
PubChem CID25274910
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone
SMILESCSc1ccc(CC(=O)N2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C24H31N3OS/c1-29-23-11-9-20(10-12-23)18-24(28)27-13-5-8-22(19-27)26-16-14-25(15-17-26)21-6-3-2-4-7-21/h2-4,6-7,9-12,22H,5,8,13-19H2,1H3/t22-/m0/s1
InChIKeyPCDBQGLUVKCZRG-QFIPXVFZSA-N
XLogP3.76
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 45249744
3-methoxy-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
CID 26405812
[2-oxo-2-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethyl]urea
CID 95725452
N-(4-methylsulfanylphenyl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55607476
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 45219211
ethyl 2-[[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]amino]acetate
CID 42533744
ethyl 2-[[(3R)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]amino]acetate
CID 42533742
1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 26337291
3-[2-oxo-2-[(3R)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 42099253
1-[4-[(3R)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 28957439
3,3,3-trifluoro-1-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]propan-1-one
CID 25288759
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone (CID 25274910) is 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone is CSc1ccc(CC(=O)N2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone?
The InChIKey is PCDBQGLUVKCZRG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-29-23-11-9-20(10-12-23)18-24(28)27-13-5-8-22(19-27)26-16-14-25(15-17-26)21-6-3-2-4-7-21/h2-4,6-7,9-12,22H,5,8,13-19H2,1H3/t22-/m0/s1.
What are the key properties of 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone?
2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone has a molecular weight of 409.60 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 25274910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).