3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one

C20H25NO2S — CID 18637230

IUPAC3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one
SMILESC[C@H]1CN(CCC(=O)c2cccs2)CC[C@]1(C)c1cccc(O)c1
InChIInChI=1S/C20H25NO2S/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/h3-7,12-13,15,22H,8-11,14H2,1-2H3/t15-,20-/m0/s1
InChIKeyYIHISZKECJOEAT-YWZLYKJASA-N
MW343.49 g/mol
LogP4.33
Rot. Bonds5

About 3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one

3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one (PubChem CID 18637230) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one
PubChem CID18637230
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one
SMILESC[C@H]1CN(CCC(=O)c2cccs2)CC[C@]1(C)c1cccc(O)c1
InChIInChI=1S/C20H25NO2S/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/h3-7,12-13,15,22H,8-11,14H2,1-2H3/t15-,20-/m0/s1
InChIKeyYIHISZKECJOEAT-YWZLYKJASA-N
XLogP4.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one with MolForge

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Related Compounds

4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
CID 58583518
3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
CID 141106178
1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-3-one;hydrochloride
CID 19933912
3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride
CID 18637219
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637251
3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 18637263
3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
CID 18637244
3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637262
(2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid
CID 50943207
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid
CID 57340771

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one (CID 18637230) is 3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one is C[C@H]1CN(CCC(=O)c2cccs2)CC[C@]1(C)c1cccc(O)c1.
What is the InChIKey of 3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one?
The InChIKey is YIHISZKECJOEAT-YWZLYKJASA-N. The full InChI is InChI=1S/C20H25NO2S/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/h3-7,12-13,15,22H,8-11,14H2,1-2H3/t15-,20-/m0/s1.
What are the key properties of 3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one?
3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one has a molecular weight of 343.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 18637230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).