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

C14H20N2OS — CID 116969790

IUPAC3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile
SMILESCC(C)C(C#N)Cc1nc(C2CCOCC2)cs1
InChIInChI=1S/C14H20N2OS/c1-10(2)12(8-15)7-14-16-13(9-18-14)11-3-5-17-6-4-11/h9-12H,3-7H2,1-2H3
InChIKeyCBPPLICXXRMKBF-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.38
Rot. Bonds4

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

3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile (PubChem CID 116969790) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile
PubChem CID116969790
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile
SMILESCC(C)C(C#N)Cc1nc(C2CCOCC2)cs1
InChIInChI=1S/C14H20N2OS/c1-10(2)12(8-15)7-14-16-13(9-18-14)11-3-5-17-6-4-11/h9-12H,3-7H2,1-2H3
InChIKeyCBPPLICXXRMKBF-UHFFFAOYSA-N
XLogP3.38
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]propan-1-ol
CID 116969214
2-[(4-cyclobutyl-1,3-thiazol-2-yl)methyl]-3-methylbutan-1-ol
CID 116969693
N-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]ethanamine;hydrochloride
CID 120558388
3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid
CID 116965749
N-ethyl-2-[4-(oxan-4-yl)-1,3-thiazol-2-yl]ethanamine
CID 116968368
2-(3-methylbutyl)-4-(oxolan-3-yl)-1,3-thiazole
CID 122142392
N,2-dimethyl-1-[4-(oxan-4-yl)-1,3-thiazol-2-yl]propan-2-amine
CID 116968802
4-(oxan-4-yl)-2-(piperidin-4-ylmethyl)-1,3-thiazole
CID 116828968
3-methyl-2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]butanenitrile
CID 116891546
1-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propan-2-amine
CID 116964946
4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 116828990
2-(4-cyclobutyl-1,3-thiazol-2-yl)acetonitrile
CID 116966310

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile (CID 116969790) is 3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile is CC(C)C(C#N)Cc1nc(C2CCOCC2)cs1.
What is the InChIKey of 3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile?
The InChIKey is CBPPLICXXRMKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-10(2)12(8-15)7-14-16-13(9-18-14)11-3-5-17-6-4-11/h9-12H,3-7H2,1-2H3.
What are the key properties of 3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile?
3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile has a molecular weight of 264.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(oxan-4-yl)-1,3-thiazol-2-yl]methyl]butanenitrile is sourced from PubChem (CID 116969790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).