2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile

C20H25N3S — CID 3339669

IUPAC2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
SMILESCC(C)(C)c1csc(C2CCN(Cc3ccccc3C#N)CC2)n1
InChIInChI=1S/C20H25N3S/c1-20(2,3)18-14-24-19(22-18)15-8-10-23(11-9-15)13-17-7-5-4-6-16(17)12-21/h4-7,14-15H,8-11,13H2,1-3H3
InChIKeyZOHAGYHHRHJIGY-UHFFFAOYSA-N
MW339.51 g/mol
LogP4.69
Rot. Bonds3

About 2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile

2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 3339669) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID3339669
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
SMILESCC(C)(C)c1csc(C2CCN(Cc3ccccc3C#N)CC2)n1
InChIInChI=1S/C20H25N3S/c1-20(2,3)18-14-24-19(22-18)15-8-10-23(11-9-15)13-17-7-5-4-6-16(17)12-21/h4-7,14-15H,8-11,13H2,1-3H3
InChIKeyZOHAGYHHRHJIGY-UHFFFAOYSA-N
XLogP4.69
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile (CID 3339669) is 2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile is CC(C)(C)c1csc(C2CCN(Cc3ccccc3C#N)CC2)n1.
What is the InChIKey of 2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is ZOHAGYHHRHJIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-20(2,3)18-14-24-19(22-18)15-8-10-23(11-9-15)13-17-7-5-4-6-16(17)12-21/h4-7,14-15H,8-11,13H2,1-3H3.
What are the key properties of 2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 339.51 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 3339669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).