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

C23H37N3S — CID 22393628

IUPAC5-[4-(cyclohexylmethyl)piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CC2CCCCC2)CC1)c1cccs1
InChIInChI=1S/C23H37N3S/c1-20(2)23(19-24,22-10-6-17-27-22)11-7-12-25-13-15-26(16-14-25)18-21-8-4-3-5-9-21/h6,10,17,20-21H,3-5,7-9,11-16,18H2,1-2H3
InChIKeyMTBFJFZVQKDZDU-UHFFFAOYSA-N
MW387.64 g/mol
LogP5.14
Rot. Bonds8

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

5-[4-(cyclohexylmethyl)piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile (PubChem CID 22393628) has the molecular formula C23H37N3S and a molecular weight of 387.64 g/mol. Its IUPAC name is 5-[4-(cyclohexylmethyl)piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[4-(cyclohexylmethyl)piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
PubChem CID22393628
Molecular FormulaC23H37N3S
Molecular Weight387.64 g/mol
Exact Mass387.27
IUPAC Name5-[4-(cyclohexylmethyl)piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CC2CCCCC2)CC1)c1cccs1
InChIInChI=1S/C23H37N3S/c1-20(2)23(19-24,22-10-6-17-27-22)11-7-12-25-13-15-26(16-14-25)18-21-8-4-3-5-9-21/h6,10,17,20-21H,3-5,7-9,11-16,18H2,1-2H3
InChIKeyMTBFJFZVQKDZDU-UHFFFAOYSA-N
XLogP5.14
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.64
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclohexylmethyl)piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The IUPAC name of 5-[4-(cyclohexylmethyl)piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile (CID 22393628) is 5-[4-(cyclohexylmethyl)piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile.
What is the SMILES notation for 5-[4-(cyclohexylmethyl)piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The canonical SMILES for 5-[4-(cyclohexylmethyl)piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile is CC(C)C(C#N)(CCCN1CCN(CC2CCCCC2)CC1)c1cccs1.
What is the InChIKey of 5-[4-(cyclohexylmethyl)piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The InChIKey is MTBFJFZVQKDZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3S/c1-20(2)23(19-24,22-10-6-17-27-22)11-7-12-25-13-15-26(16-14-25)18-21-8-4-3-5-9-21/h6,10,17,20-21H,3-5,7-9,11-16,18H2,1-2H3.
What are the key properties of 5-[4-(cyclohexylmethyl)piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
5-[4-(cyclohexylmethyl)piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile has a molecular weight of 387.64 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclohexylmethyl)piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile is sourced from PubChem (CID 22393628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).