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

C16H18N2OS — CID 116732250

IUPAC3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile
SMILESCOC(c1nc(-c2cccc(C#N)c2)cs1)C(C)(C)C
InChIInChI=1S/C16H18N2OS/c1-16(2,3)14(19-4)15-18-13(10-20-15)12-7-5-6-11(8-12)9-17/h5-8,10,14H,1-4H3
InChIKeyDLOGRYYZJAQJPO-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.42
Rot. Bonds3

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

3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 116732250) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID116732250
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile
SMILESCOC(c1nc(-c2cccc(C#N)c2)cs1)C(C)(C)C
InChIInChI=1S/C16H18N2OS/c1-16(2,3)14(19-4)15-18-13(10-20-15)12-7-5-6-11(8-12)9-17/h5-8,10,14H,1-4H3
InChIKeyDLOGRYYZJAQJPO-UHFFFAOYSA-N
XLogP4.42
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(methoxymethyl)-1,3-thiazol-4-yl]benzonitrile
CID 55220678
3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile
CID 46948419
3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 63990563
3-(2-phenyl-1,3-thiazol-4-yl)benzonitrile
CID 55219786
3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile
CID 63992519
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
CID 63152333
2-(1-ethoxy-2,2-dimethylpropyl)-4-phenyl-1,3-thiazole
CID 116734555
3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile
CID 46942663
3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63990527
3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile
CID 81495135
3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
CID 116732299
3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 63152144

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile (CID 116732250) is 3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile is COC(c1nc(-c2cccc(C#N)c2)cs1)C(C)(C)C.
What is the InChIKey of 3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is DLOGRYYZJAQJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-16(2,3)14(19-4)15-18-13(10-20-15)12-7-5-6-11(8-12)9-17/h5-8,10,14H,1-4H3.
What are the key properties of 3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile?
3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 286.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 116732250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).