5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile

C23H33N3OS2 — CID 69381220

IUPAC5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
SMILESCc1csc(OCCN2CCN(CCCC(C#N)(c3cccs3)C(C)C)CC2)c1
InChIInChI=1S/C23H33N3OS2/c1-19(2)23(18-24,21-6-4-15-28-21)7-5-8-25-9-11-26(12-10-25)13-14-27-22-16-20(3)17-29-22/h4,6,15-17,19H,5,7-14H2,1-3H3
InChIKeyBSSPMTUUYCIMTF-UHFFFAOYSA-N
MW431.67 g/mol
LogP5.01
Rot. Bonds10

About 5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile

5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile (PubChem CID 69381220) has the molecular formula C23H33N3OS2 and a molecular weight of 431.67 g/mol. Its IUPAC name is 5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
PubChem CID69381220
Molecular FormulaC23H33N3OS2
Molecular Weight431.67 g/mol
Exact Mass431.21
IUPAC Name5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
SMILESCc1csc(OCCN2CCN(CCCC(C#N)(c3cccs3)C(C)C)CC2)c1
InChIInChI=1S/C23H33N3OS2/c1-19(2)23(18-24,21-6-4-15-28-21)7-5-8-25-9-11-26(12-10-25)13-14-27-22-16-20(3)17-29-22/h4,6,15-17,19H,5,7-14H2,1-3H3
InChIKeyBSSPMTUUYCIMTF-UHFFFAOYSA-N
XLogP5.01
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.67
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The IUPAC name of 5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile (CID 69381220) is 5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile.
What is the SMILES notation for 5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The canonical SMILES for 5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile is Cc1csc(OCCN2CCN(CCCC(C#N)(c3cccs3)C(C)C)CC2)c1.
What is the InChIKey of 5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The InChIKey is BSSPMTUUYCIMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3OS2/c1-19(2)23(18-24,21-6-4-15-28-21)7-5-8-25-9-11-26(12-10-25)13-14-27-22-16-20(3)17-29-22/h4,6,15-17,19H,5,7-14H2,1-3H3.
What are the key properties of 5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile has a molecular weight of 431.67 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile is sourced from PubChem (CID 69381220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).