(3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine

C21H30N2OS — CID 159147742

IUPAC(3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine
SMILESCCCCC(Oc1cccc(N2C[C@@H](C)N[C@@H](C)C2)c1)c1cccs1
InChIInChI=1S/C21H30N2OS/c1-4-5-10-20(21-11-7-12-25-21)24-19-9-6-8-18(13-19)23-14-16(2)22-17(3)15-23/h6-9,11-13,16-17,20,22H,4-5,10,14-15H2,1-3H3/t16-,17+,20?
InChIKeyKIXAXWSJIZXLFC-XEWABKELSA-N
MW358.55 g/mol
LogP5.24
Rot. Bonds7

About (3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine

(3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine (PubChem CID 159147742) has the molecular formula C21H30N2OS and a molecular weight of 358.55 g/mol. Its IUPAC name is (3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine.

Molecular Properties

Compound Name(3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine
PubChem CID159147742
Molecular FormulaC21H30N2OS
Molecular Weight358.55 g/mol
Exact Mass358.21
IUPAC Name(3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine
SMILESCCCCC(Oc1cccc(N2C[C@@H](C)N[C@@H](C)C2)c1)c1cccs1
InChIInChI=1S/C21H30N2OS/c1-4-5-10-20(21-11-7-12-25-21)24-19-9-6-8-18(13-19)23-14-16(2)22-17(3)15-23/h6-9,11-13,16-17,20,22H,4-5,10,14-15H2,1-3H3/t16-,17+,20?
InChIKeyKIXAXWSJIZXLFC-XEWABKELSA-N
XLogP5.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine?
The IUPAC name of (3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine (CID 159147742) is (3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine.
What is the SMILES notation for (3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine?
The canonical SMILES for (3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine is CCCCC(Oc1cccc(N2C[C@@H](C)N[C@@H](C)C2)c1)c1cccs1.
What is the InChIKey of (3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine?
The InChIKey is KIXAXWSJIZXLFC-XEWABKELSA-N. The full InChI is InChI=1S/C21H30N2OS/c1-4-5-10-20(21-11-7-12-25-21)24-19-9-6-8-18(13-19)23-14-16(2)22-17(3)15-23/h6-9,11-13,16-17,20,22H,4-5,10,14-15H2,1-3H3/t16-,17+,20?.
What are the key properties of (3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine?
(3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine has a molecular weight of 358.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine is sourced from PubChem (CID 159147742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).