2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone

C18H25NO2S — CID 50951376

IUPAC2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone
SMILESCc1ccsc1[C@@H]1CCN(C(=O)CC2=CCCCC2)C[C@H]1O
InChIInChI=1S/C18H25NO2S/c1-13-8-10-22-18(13)15-7-9-19(12-16(15)20)17(21)11-14-5-3-2-4-6-14/h5,8,10,15-16,20H,2-4,6-7,9,11-12H2,1H3/t15-,16-/m1/s1
InChIKeySHUQTMNGLVPWKY-HZPDHXFCSA-N
MW319.47 g/mol
LogP3.62
Rot. Bonds3

About 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone

2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone (PubChem CID 50951376) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone
PubChem CID50951376
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone
SMILESCc1ccsc1[C@@H]1CCN(C(=O)CC2=CCCCC2)C[C@H]1O
InChIInChI=1S/C18H25NO2S/c1-13-8-10-22-18(13)15-7-9-19(12-16(15)20)17(21)11-14-5-3-2-4-6-14/h5,8,10,15-16,20H,2-4,6-7,9,11-12H2,1H3/t15-,16-/m1/s1
InChIKeySHUQTMNGLVPWKY-HZPDHXFCSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone (CID 50951376) is 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone is Cc1ccsc1[C@@H]1CCN(C(=O)CC2=CCCCC2)C[C@H]1O.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone?
The InChIKey is SHUQTMNGLVPWKY-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-13-8-10-22-18(13)15-7-9-19(12-16(15)20)17(21)11-14-5-3-2-4-6-14/h5,8,10,15-16,20H,2-4,6-7,9,11-12H2,1H3/t15-,16-/m1/s1.
What are the key properties of 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone?
2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone has a molecular weight of 319.47 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 50951376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).