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

C13H18N2OS — CID 116891546

IUPAC3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile
SMILESCC(C)C(C#N)c1csc(C2CCOCC2)n1
InChIInChI=1S/C13H18N2OS/c1-9(2)11(7-14)12-8-17-13(15-12)10-3-5-16-6-4-10/h8-11H,3-6H2,1-2H3
InChIKeyFDKIXDHVFHFGFP-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.30
Rot. Bonds3

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

3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile (PubChem CID 116891546) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile
PubChem CID116891546
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile
SMILESCC(C)C(C#N)c1csc(C2CCOCC2)n1
InChIInChI=1S/C13H18N2OS/c1-9(2)11(7-14)12-8-17-13(15-12)10-3-5-16-6-4-10/h8-11H,3-6H2,1-2H3
InChIKeyFDKIXDHVFHFGFP-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 116889217
3-methyl-2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile
CID 116887341
4-methoxy-2-(oxan-4-yl)-1,3-thiazole
CID 116891853
N-methyl-1-[2-(oxolan-3-yl)-1,3-thiazol-4-yl]ethanamine
CID 64545521
3-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butanenitrile
CID 116903397
4-(1-chloroethyl)-2-cyclopropyl-1,3-thiazole
CID 169267593
3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile
CID 116969790
1-(2-cyclooctyl-1,3-thiazol-4-yl)ethanamine
CID 80609462
2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]ethanol
CID 115087796
4-(oxan-4-yl)-2-piperidin-4-yl-1,3-thiazole
CID 116965399
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile
CID 116891532
3-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclobutan-1-amine
CID 116888938

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile?
The IUPAC name of 3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile (CID 116891546) is 3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile?
The canonical SMILES for 3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile is CC(C)C(C#N)c1csc(C2CCOCC2)n1.
What is the InChIKey of 3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile?
The InChIKey is FDKIXDHVFHFGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9(2)11(7-14)12-8-17-13(15-12)10-3-5-16-6-4-10/h8-11H,3-6H2,1-2H3.
What are the key properties of 3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile?
3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile has a molecular weight of 250.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile is sourced from PubChem (CID 116891546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).