3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile

C16H18N2OS — CID 22103403

IUPAC3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile
SMILESCc1ncc(CCCOc2c(C)cc(C#N)cc2C)s1
InChIInChI=1S/C16H18N2OS/c1-11-7-14(9-17)8-12(2)16(11)19-6-4-5-15-10-18-13(3)20-15/h7-8,10H,4-6H2,1-3H3
InChIKeyKAYKWQOUGXLJCP-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.95
Rot. Bonds5

About 3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile

3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile (PubChem CID 22103403) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile
PubChem CID22103403
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile
SMILESCc1ncc(CCCOc2c(C)cc(C#N)cc2C)s1
InChIInChI=1S/C16H18N2OS/c1-11-7-14(9-17)8-12(2)16(11)19-6-4-5-15-10-18-13(3)20-15/h7-8,10H,4-6H2,1-3H3
InChIKeyKAYKWQOUGXLJCP-UHFFFAOYSA-N
XLogP3.95
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
CID 14981815
4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile
CID 22915369
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326406
3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile
CID 67661652
4-hept-6-ynoxy-3,5-dimethylbenzonitrile
CID 19804371
3,5-dimethyl-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 103002570
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
CID 65470226
3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile
CID 54198933
4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile
CID 103482555
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851
5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride
CID 65471384

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile?
The IUPAC name of 3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile (CID 22103403) is 3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile is Cc1ncc(CCCOc2c(C)cc(C#N)cc2C)s1.
What is the InChIKey of 3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile?
The InChIKey is KAYKWQOUGXLJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11-7-14(9-17)8-12(2)16(11)19-6-4-5-15-10-18-13(3)20-15/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile?
3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile has a molecular weight of 286.40 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile is sourced from PubChem (CID 22103403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).