4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile

C15H14F3N3S — CID 133326030

IUPAC4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCCc1cnc(CCNc2ccc(C#N)c(C(F)(F)F)c2)s1
InChIInChI=1S/C15H14F3N3S/c1-2-12-9-21-14(22-12)5-6-20-11-4-3-10(8-19)13(7-11)15(16,17)18/h3-4,7,9,20H,2,5-6H2,1H3
InChIKeyPBENNYLYINFACV-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.25
Rot. Bonds5

About 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile

4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 133326030) has the molecular formula C15H14F3N3S and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID133326030
Molecular FormulaC15H14F3N3S
Molecular Weight325.36 g/mol
Exact Mass325.09
IUPAC Name4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCCc1cnc(CCNc2ccc(C#N)c(C(F)(F)F)c2)s1
InChIInChI=1S/C15H14F3N3S/c1-2-12-9-21-14(22-12)5-6-20-11-4-3-10(8-19)13(7-11)15(16,17)18/h3-4,7,9,20H,2,5-6H2,1H3
InChIKeyPBENNYLYINFACV-UHFFFAOYSA-N
XLogP4.25
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 133325866
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 103704512
6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbonitrile
CID 133325986
4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641514
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 115631457
4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 115625277
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile (CID 133326030) is 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile is CCc1cnc(CCNc2ccc(C#N)c(C(F)(F)F)c2)s1.
What is the InChIKey of 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PBENNYLYINFACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3S/c1-2-12-9-21-14(22-12)5-6-20-11-4-3-10(8-19)13(7-11)15(16,17)18/h3-4,7,9,20H,2,5-6H2,1H3.
What are the key properties of 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 325.36 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133326030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).