3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol

C20H27NOS — CID 10381935

IUPAC3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol
SMILESC[C@@H]1CN(CCCc2cccs2)CC[C@]1(C)c1cccc(O)c1
InChIInChI=1S/C20H27NOS/c1-16-15-21(11-4-8-19-9-5-13-23-19)12-10-20(16,2)17-6-3-7-18(22)14-17/h3,5-7,9,13-14,16,22H,4,8,10-12,15H2,1-2H3/t16-,20+/m1/s1
InChIKeyQKKOFEVVROUWFB-UZLBHIALSA-N
MW329.51 g/mol
LogP4.69
Rot. Bonds5

About 3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol

3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol (PubChem CID 10381935) has the molecular formula C20H27NOS and a molecular weight of 329.51 g/mol. Its IUPAC name is 3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol
PubChem CID10381935
Molecular FormulaC20H27NOS
Molecular Weight329.51 g/mol
Exact Mass329.18
IUPAC Name3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol
SMILESC[C@@H]1CN(CCCc2cccs2)CC[C@]1(C)c1cccc(O)c1
InChIInChI=1S/C20H27NOS/c1-16-15-21(11-4-8-19-9-5-13-23-19)12-10-20(16,2)17-6-3-7-18(22)14-17/h3,5-7,9,13-14,16,22H,4,8,10-12,15H2,1-2H3/t16-,20+/m1/s1
InChIKeyQKKOFEVVROUWFB-UZLBHIALSA-N
XLogP4.69
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol?
The IUPAC name of 3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol (CID 10381935) is 3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol?
The canonical SMILES for 3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol is C[C@@H]1CN(CCCc2cccs2)CC[C@]1(C)c1cccc(O)c1.
What is the InChIKey of 3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol?
The InChIKey is QKKOFEVVROUWFB-UZLBHIALSA-N. The full InChI is InChI=1S/C20H27NOS/c1-16-15-21(11-4-8-19-9-5-13-23-19)12-10-20(16,2)17-6-3-7-18(22)14-17/h3,5-7,9,13-14,16,22H,4,8,10-12,15H2,1-2H3/t16-,20+/m1/s1.
What are the key properties of 3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol?
3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol has a molecular weight of 329.51 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol is sourced from PubChem (CID 10381935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).