1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone

C17H25NO3S — CID 70780417

IUPAC1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone
SMILESCOCC[C@]1(O)CCN(C(=O)CSc2ccccc2)C[C@H]1C
InChIInChI=1S/C17H25NO3S/c1-14-12-18(10-8-17(14,20)9-11-21-2)16(19)13-22-15-6-4-3-5-7-15/h3-7,14,20H,8-13H2,1-2H3/t14-,17-/m1/s1
InChIKeyWZZYCRWNNQLYQM-RHSMWYFYSA-N
MW323.46 g/mol
LogP2.41
Rot. Bonds6

About 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone

1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 70780417) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone
PubChem CID70780417
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone
SMILESCOCC[C@]1(O)CCN(C(=O)CSc2ccccc2)C[C@H]1C
InChIInChI=1S/C17H25NO3S/c1-14-12-18(10-8-17(14,20)9-11-21-2)16(19)13-22-15-6-4-3-5-7-15/h3-7,14,20H,8-13H2,1-2H3/t14-,17-/m1/s1
InChIKeyWZZYCRWNNQLYQM-RHSMWYFYSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone (CID 70780417) is 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone is COCC[C@]1(O)CCN(C(=O)CSc2ccccc2)C[C@H]1C.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is WZZYCRWNNQLYQM-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-14-12-18(10-8-17(14,20)9-11-21-2)16(19)13-22-15-6-4-3-5-7-15/h3-7,14,20H,8-13H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone?
1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 323.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 70780417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).