3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile

C22H28N2OS — CID 19900576

IUPAC3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile
SMILESCCCCCN1CCC(c2cccs2)C(COc2cccc(C#N)c2)C1
InChIInChI=1S/C22H28N2OS/c1-2-3-4-11-24-12-10-21(22-9-6-13-26-22)19(16-24)17-25-20-8-5-7-18(14-20)15-23/h5-9,13-14,19,21H,2-4,10-12,16-17H2,1H3
InChIKeyKCTYIHBOTXUIHW-UHFFFAOYSA-N
MW368.55 g/mol
LogP5.29
Rot. Bonds8

About 3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile

3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile (PubChem CID 19900576) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is 3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile
PubChem CID19900576
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile
SMILESCCCCCN1CCC(c2cccs2)C(COc2cccc(C#N)c2)C1
InChIInChI=1S/C22H28N2OS/c1-2-3-4-11-24-12-10-21(22-9-6-13-26-22)19(16-24)17-25-20-8-5-7-18(14-20)15-23/h5-9,13-14,19,21H,2-4,10-12,16-17H2,1H3
InChIKeyKCTYIHBOTXUIHW-UHFFFAOYSA-N
XLogP5.29
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile?
The IUPAC name of 3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile (CID 19900576) is 3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile?
The canonical SMILES for 3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile is CCCCCN1CCC(c2cccs2)C(COc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile?
The InChIKey is KCTYIHBOTXUIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-2-3-4-11-24-12-10-21(22-9-6-13-26-22)19(16-24)17-25-20-8-5-7-18(14-20)15-23/h5-9,13-14,19,21H,2-4,10-12,16-17H2,1H3.
What are the key properties of 3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile?
3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile has a molecular weight of 368.55 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 19900576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).