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

C20H23NO3S — CID 50958580

IUPAC1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCc1ccsc1[C@@H]1CCN(C(=O)CCC(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C20H23NO3S/c1-14-10-12-25-20(14)16-9-11-21(13-18(16)23)19(24)8-7-17(22)15-5-3-2-4-6-15/h2-6,10,12,16,18,23H,7-9,11,13H2,1H3/t16-,18-/m1/s1
InChIKeyGDBQJYAVRRGVLD-SJLPKXTDSA-N
MW357.48 g/mol
LogP3.40
Rot. Bonds5

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

1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 50958580) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID50958580
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCc1ccsc1[C@@H]1CCN(C(=O)CCC(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C20H23NO3S/c1-14-10-12-25-20(14)16-9-11-21(13-18(16)23)19(24)8-7-17(22)15-5-3-2-4-6-15/h2-6,10,12,16,18,23H,7-9,11,13H2,1H3/t16-,18-/m1/s1
InChIKeyGDBQJYAVRRGVLD-SJLPKXTDSA-N
XLogP3.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione (CID 50958580) is 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione is Cc1ccsc1[C@@H]1CCN(C(=O)CCC(=O)c2ccccc2)C[C@H]1O.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is GDBQJYAVRRGVLD-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14-10-12-25-20(14)16-9-11-21(13-18(16)23)19(24)8-7-17(22)15-5-3-2-4-6-15/h2-6,10,12,16,18,23H,7-9,11,13H2,1H3/t16-,18-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 357.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 50958580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).