3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile

C14H15N3S — CID 63992519

IUPAC3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCCC(C)(N)c1nc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C14H15N3S/c1-3-14(2,16)13-17-12(9-18-13)11-6-4-5-10(7-11)8-15/h4-7,9H,3,16H2,1-2H3
InChIKeyZIPJESYUXTZFPC-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.27
Rot. Bonds3

About 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile

3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 63992519) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID63992519
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCCC(C)(N)c1nc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C14H15N3S/c1-3-14(2,16)13-17-12(9-18-13)11-6-4-5-10(7-11)8-15/h4-7,9H,3,16H2,1-2H3
InChIKeyZIPJESYUXTZFPC-UHFFFAOYSA-N
XLogP3.27
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]butan-2-amine
CID 61337270
3-(2-phenyl-1,3-thiazol-4-yl)benzonitrile
CID 55219786
3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile
CID 46942663
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
CID 63152333
3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 63990563
3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63990527
4-[2-(3-aminopentan-3-yl)-1,3-thiazol-4-yl]benzonitrile
CID 61336305
3-[2-(methoxymethyl)-1,3-thiazol-4-yl]benzonitrile
CID 55220678
3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile
CID 116732250
2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)butan-2-amine
CID 61337854
3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile
CID 82733378
3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 156518211

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile (CID 63992519) is 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile is CCC(C)(N)c1nc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is ZIPJESYUXTZFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-3-14(2,16)13-17-12(9-18-13)11-6-4-5-10(7-11)8-15/h4-7,9H,3,16H2,1-2H3.
What are the key properties of 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile?
3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 63992519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).