3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol

C20H27NO2S — CID 10337639

IUPAC3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
SMILESC[C@H]1CN(CCC(O)c2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C20H27NO2S/c1-15-14-21(10-8-18(23)19-7-4-12-24-19)11-9-20(15,2)16-5-3-6-17(22)13-16/h3-7,12-13,15,18,22-23H,8-11,14H2,1-2H3/t15-,18?,20+/m0/s1
InChIKeyZOGAVQIKTDOCJT-BEHPGTHXSA-N
MW345.51 g/mol
LogP4.18
Rot. Bonds5

About 3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol

3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol (PubChem CID 10337639) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is 3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
PubChem CID10337639
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC Name3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
SMILESC[C@H]1CN(CCC(O)c2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C20H27NO2S/c1-15-14-21(10-8-18(23)19-7-4-12-24-19)11-9-20(15,2)16-5-3-6-17(22)13-16/h3-7,12-13,15,18,22-23H,8-11,14H2,1-2H3/t15-,18?,20+/m0/s1
InChIKeyZOGAVQIKTDOCJT-BEHPGTHXSA-N
XLogP4.18
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol (CID 10337639) is 3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol is C[C@H]1CN(CCC(O)c2cccs2)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol?
The InChIKey is ZOGAVQIKTDOCJT-BEHPGTHXSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-15-14-21(10-8-18(23)19-7-4-12-24-19)11-9-20(15,2)16-5-3-6-17(22)13-16/h3-7,12-13,15,18,22-23H,8-11,14H2,1-2H3/t15-,18?,20+/m0/s1.
What are the key properties of 3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol?
3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol has a molecular weight of 345.51 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl)-3,4-dimethylpiperidin-4-yl]phenol is sourced from PubChem (CID 10337639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).