5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile

C28H37FN4OS — CID 20800846

IUPAC5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCC(N(CCC#N)CCOc2ccc(F)cc2)CC1)c1cccs1
InChIInChI=1S/C28H37FN4OS/c1-23(2)28(22-31,27-6-3-21-35-27)13-4-15-32-17-11-25(12-18-32)33(16-5-14-30)19-20-34-26-9-7-24(29)8-10-26/h3,6-10,21,23,25H,4-5,11-13,15-20H2,1-2H3
InChIKeyJMCWYDGHZZCXSP-UHFFFAOYSA-N
MW496.70 g/mol
LogP5.84
Rot. Bonds13

About 5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile

5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile (PubChem CID 20800846) has the molecular formula C28H37FN4OS and a molecular weight of 496.70 g/mol. Its IUPAC name is 5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
PubChem CID20800846
Molecular FormulaC28H37FN4OS
Molecular Weight496.70 g/mol
Exact Mass496.27
IUPAC Name5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCC(N(CCC#N)CCOc2ccc(F)cc2)CC1)c1cccs1
InChIInChI=1S/C28H37FN4OS/c1-23(2)28(22-31,27-6-3-21-35-27)13-4-15-32-17-11-25(12-18-32)33(16-5-14-30)19-20-34-26-9-7-24(29)8-10-26/h3,6-10,21,23,25H,4-5,11-13,15-20H2,1-2H3
InChIKeyJMCWYDGHZZCXSP-UHFFFAOYSA-N
XLogP5.84
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The IUPAC name of 5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile (CID 20800846) is 5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile.
What is the SMILES notation for 5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The canonical SMILES for 5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile is CC(C)C(C#N)(CCCN1CCC(N(CCC#N)CCOc2ccc(F)cc2)CC1)c1cccs1.
What is the InChIKey of 5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The InChIKey is JMCWYDGHZZCXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4OS/c1-23(2)28(22-31,27-6-3-21-35-27)13-4-15-32-17-11-25(12-18-32)33(16-5-14-30)19-20-34-26-9-7-24(29)8-10-26/h3,6-10,21,23,25H,4-5,11-13,15-20H2,1-2H3.
What are the key properties of 5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile has a molecular weight of 496.70 g/mol, XLogP of 5.84, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-cyanoethyl-[2-(4-fluorophenoxy)ethyl]amino]piperidin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile is sourced from PubChem (CID 20800846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).