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

C13H18N2OS — CID 116887316

IUPAC2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile
SMILESCCC(C#N)c1sc(C2CCOCC2)nc1C
InChIInChI=1S/C13H18N2OS/c1-3-10(8-14)12-9(2)15-13(17-12)11-4-6-16-7-5-11/h10-11H,3-7H2,1-2H3
InChIKeyDLIVAGLSENZDIV-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.36
Rot. Bonds3

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

2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile (PubChem CID 116887316) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile
PubChem CID116887316
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile
SMILESCCC(C#N)c1sc(C2CCOCC2)nc1C
InChIInChI=1S/C13H18N2OS/c1-3-10(8-14)12-9(2)15-13(17-12)11-4-6-16-7-5-11/h10-11H,3-7H2,1-2H3
InChIKeyDLIVAGLSENZDIV-UHFFFAOYSA-N
XLogP3.36
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile?
The IUPAC name of 2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile (CID 116887316) is 2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile.
What is the SMILES notation for 2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile?
The canonical SMILES for 2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile is CCC(C#N)c1sc(C2CCOCC2)nc1C.
What is the InChIKey of 2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile?
The InChIKey is DLIVAGLSENZDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-3-10(8-14)12-9(2)15-13(17-12)11-4-6-16-7-5-11/h10-11H,3-7H2,1-2H3.
What are the key properties of 2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile?
2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile has a molecular weight of 250.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile is sourced from PubChem (CID 116887316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).