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

C20H27N3OS — CID 97273820

IUPAC2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone
SMILESCSc1ccc(CC(=O)N2CCC[C@H](c3nccn3C(C)C)C2)cc1
InChIInChI=1S/C20H27N3OS/c1-15(2)23-12-10-21-20(23)17-5-4-11-22(14-17)19(24)13-16-6-8-18(25-3)9-7-16/h6-10,12,15,17H,4-5,11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyLVEYPYWWAYBXRH-KRWDZBQOSA-N
MW357.52 g/mol
LogP4.13
Rot. Bonds5

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

2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 97273820) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone
PubChem CID97273820
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone
SMILESCSc1ccc(CC(=O)N2CCC[C@H](c3nccn3C(C)C)C2)cc1
InChIInChI=1S/C20H27N3OS/c1-15(2)23-12-10-21-20(23)17-5-4-11-22(14-17)19(24)13-16-6-8-18(25-3)9-7-16/h6-10,12,15,17H,4-5,11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyLVEYPYWWAYBXRH-KRWDZBQOSA-N
XLogP4.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 97134586
2-(3-methylphenyl)-1-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone
CID 72920585
4,4,4-trifluoro-1-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 72908257
2-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone
CID 74245617
3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 97268622
1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone
CID 96577965
2-(4-methoxyphenyl)-1-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 96573896
4-[[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]methyl]benzamide
CID 97198380
1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 72933365
(4-fluoro-3-methylphenyl)-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]methanone
CID 72881750
2-methyl-4-[(3S)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706677
1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 96572042

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone (CID 97273820) is 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone is CSc1ccc(CC(=O)N2CCC[C@H](c3nccn3C(C)C)C2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is LVEYPYWWAYBXRH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-15(2)23-12-10-21-20(23)17-5-4-11-22(14-17)19(24)13-16-6-8-18(25-3)9-7-16/h6-10,12,15,17H,4-5,11,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone?
2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 357.52 g/mol, XLogP of 4.13, 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-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 97273820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).