3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile

C14H20N2OS — CID 116887341

IUPAC3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile
SMILESCc1nc(C2CCOCC2)sc1C(C#N)C(C)C
InChIInChI=1S/C14H20N2OS/c1-9(2)12(8-15)13-10(3)16-14(18-13)11-4-6-17-7-5-11/h9,11-12H,4-7H2,1-3H3
InChIKeyWUZJIVXLASTOCO-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.61
Rot. Bonds3

About 3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile

3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile (PubChem CID 116887341) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile
PubChem CID116887341
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile
SMILESCc1nc(C2CCOCC2)sc1C(C#N)C(C)C
InChIInChI=1S/C14H20N2OS/c1-9(2)12(8-15)13-10(3)16-14(18-13)11-4-6-17-7-5-11/h9,11-12H,4-7H2,1-3H3
InChIKeyWUZJIVXLASTOCO-UHFFFAOYSA-N
XLogP3.61
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile
CID 116887316
3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile
CID 116891546
2-methyl-3-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]propan-1-amine
CID 116884844
3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile
CID 116903397
1-[4-methyl-2-(4-propan-2-ylcyclohexyl)-1,3-thiazol-5-yl]ethanol
CID 65401161
3-methyl-2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)butanenitrile
CID 116887330
N-[[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 65334244
1-[2-(4,4-dimethylcyclohexyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 65390265
3-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]morpholine
CID 116886540
2-(2-cyclohexyl-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 116885510
4-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanoic acid
CID 116885464
N-[1-(2-cyclooctyl-4-methyl-1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 80610580

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile?
The IUPAC name of 3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile (CID 116887341) is 3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile?
The canonical SMILES for 3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile is Cc1nc(C2CCOCC2)sc1C(C#N)C(C)C.
What is the InChIKey of 3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile?
The InChIKey is WUZJIVXLASTOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-9(2)12(8-15)13-10(3)16-14(18-13)11-4-6-17-7-5-11/h9,11-12H,4-7H2,1-3H3.
What are the key properties of 3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile?
3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile has a molecular weight of 264.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile is sourced from PubChem (CID 116887341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).