4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile

C13H20N4O2S — CID 167844035

IUPAC4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)N1CCC(Cc2ncc[nH]2)CC1
InChIInChI=1S/C13H20N4O2S/c14-5-1-2-10-20(18,19)17-8-3-12(4-9-17)11-13-15-6-7-16-13/h6-7,12H,1-4,8-11H2,(H,15,16)
InChIKeySLIJOLFBLKBOPG-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.30
Rot. Bonds6

About 4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile

4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile (PubChem CID 167844035) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile.

Molecular Properties

Compound Name4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile
PubChem CID167844035
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)N1CCC(Cc2ncc[nH]2)CC1
InChIInChI=1S/C13H20N4O2S/c14-5-1-2-10-20(18,19)17-8-3-12(4-9-17)11-13-15-6-7-16-13/h6-7,12H,1-4,8-11H2,(H,15,16)
InChIKeySLIJOLFBLKBOPG-UHFFFAOYSA-N
XLogP1.30
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile?
The IUPAC name of 4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile (CID 167844035) is 4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile.
What is the SMILES notation for 4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile?
The canonical SMILES for 4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile is N#CCCCS(=O)(=O)N1CCC(Cc2ncc[nH]2)CC1.
What is the InChIKey of 4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile?
The InChIKey is SLIJOLFBLKBOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c14-5-1-2-10-20(18,19)17-8-3-12(4-9-17)11-13-15-6-7-16-13/h6-7,12H,1-4,8-11H2,(H,15,16).
What are the key properties of 4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile?
4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile has a molecular weight of 296.40 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]sulfonylbutanenitrile is sourced from PubChem (CID 167844035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).