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

C17H21N3S — CID 119123789

IUPAC4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
SMILESCC(C)(C)c1csc(CCNCc2ccc(C#N)cc2)n1
InChIInChI=1S/C17H21N3S/c1-17(2,3)15-12-21-16(20-15)8-9-19-11-14-6-4-13(10-18)5-7-14/h4-7,12,19H,8-9,11H2,1-3H3
InChIKeyDIZJHFRCXCSTPZ-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.64
Rot. Bonds5

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

4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile (PubChem CID 119123789) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
PubChem CID119123789
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
SMILESCC(C)(C)c1csc(CCNCc2ccc(C#N)cc2)n1
InChIInChI=1S/C17H21N3S/c1-17(2,3)15-12-21-16(20-15)8-9-19-11-14-6-4-13(10-18)5-7-14/h4-7,12,19H,8-9,11H2,1-3H3
InChIKeyDIZJHFRCXCSTPZ-UHFFFAOYSA-N
XLogP3.64
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.64
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-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile (CID 119123789) is 4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile is CC(C)(C)c1csc(CCNCc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
The InChIKey is DIZJHFRCXCSTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-17(2,3)15-12-21-16(20-15)8-9-19-11-14-6-4-13(10-18)5-7-14/h4-7,12,19H,8-9,11H2,1-3H3.
What are the key properties of 4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile has a molecular weight of 299.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 119123789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).