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

C13H14N2OS — CID 116887313

IUPAC2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile
SMILESCCC(C#N)c1sc(-c2ccc(C)o2)nc1C
InChIInChI=1S/C13H14N2OS/c1-4-10(7-14)12-9(3)15-13(17-12)11-6-5-8(2)16-11/h5-6,10H,4H2,1-3H3
InChIKeyPMOLAIRAODCFQG-UHFFFAOYSA-N
MW246.33 g/mol
LogP4.04
Rot. Bonds3

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

2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile (PubChem CID 116887313) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile
PubChem CID116887313
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile
SMILESCCC(C#N)c1sc(-c2ccc(C)o2)nc1C
InChIInChI=1S/C13H14N2OS/c1-4-10(7-14)12-9(3)15-13(17-12)11-6-5-8(2)16-11/h5-6,10H,4H2,1-3H3
InChIKeyPMOLAIRAODCFQG-UHFFFAOYSA-N
XLogP4.04
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile
CID 116887338
2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile
CID 116887297
N-[1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 61283071
N-methyl-1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]ethanamine
CID 61282283
2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile
CID 116887293
N-methyl-1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanamine
CID 116868204
5-methoxy-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole
CID 116887586
2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]ethanol
CID 116885384
2-(4-methyl-2-propyl-1,3-thiazol-5-yl)butanenitrile
CID 116887289
1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]propan-2-amine
CID 116884656
2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile
CID 116887316
1-[2-(5-bromofuran-2-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine
CID 61282286

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile?
The IUPAC name of 2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile (CID 116887313) is 2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile.
What is the SMILES notation for 2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile?
The canonical SMILES for 2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile is CCC(C#N)c1sc(-c2ccc(C)o2)nc1C.
What is the InChIKey of 2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile?
The InChIKey is PMOLAIRAODCFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-4-10(7-14)12-9(3)15-13(17-12)11-6-5-8(2)16-11/h5-6,10H,4H2,1-3H3.
What are the key properties of 2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile?
2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile has a molecular weight of 246.33 g/mol, XLogP of 4.04, 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-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile is sourced from PubChem (CID 116887313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).