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

C14H16N2OS — CID 116887338

IUPAC3-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile
SMILESCc1ccc(-c2nc(C)c(C(C#N)C(C)C)s2)o1
InChIInChI=1S/C14H16N2OS/c1-8(2)11(7-15)13-10(4)16-14(18-13)12-6-5-9(3)17-12/h5-6,8,11H,1-4H3
InChIKeyIJSDDOUTSBRULY-UHFFFAOYSA-N
MW260.36 g/mol
LogP4.28
Rot. Bonds3

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

3-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile (PubChem CID 116887338) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile
PubChem CID116887338
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile
SMILESCc1ccc(-c2nc(C)c(C(C#N)C(C)C)s2)o1
InChIInChI=1S/C14H16N2OS/c1-8(2)11(7-15)13-10(4)16-14(18-13)12-6-5-9(3)17-12/h5-6,8,11H,1-4H3
InChIKeyIJSDDOUTSBRULY-UHFFFAOYSA-N
XLogP4.28
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile
CID 116887313
N-methyl-1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]ethanamine
CID 61282283
3-methyl-2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)butanenitrile
CID 116887330
N-[1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 61283071
5-methoxy-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole
CID 116887586
N-methyl-1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanamine
CID 116868204
1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]propan-2-amine
CID 116884656
2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]ethanol
CID 116885384
methyl 2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]acetate
CID 116886343
1-[2-(5-bromofuran-2-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine
CID 61282286
2-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]propanoic acid
CID 116885480
4-methyl-2-(5-methylfuran-2-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 38432031

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile?
The IUPAC name of 3-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile (CID 116887338) is 3-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile?
The canonical SMILES for 3-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile is Cc1ccc(-c2nc(C)c(C(C#N)C(C)C)s2)o1.
What is the InChIKey of 3-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile?
The InChIKey is IJSDDOUTSBRULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-8(2)11(7-15)13-10(4)16-14(18-13)12-6-5-9(3)17-12/h5-6,8,11H,1-4H3.
What are the key properties of 3-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile?
3-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile has a molecular weight of 260.36 g/mol, XLogP of 4.28, 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-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile is sourced from PubChem (CID 116887338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).