2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile

C16H18N2OS — CID 82424123

IUPAC2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile
SMILESCc1ccc(C(C)C)c(OCCc2ncc(C#N)s2)c1
InChIInChI=1S/C16H18N2OS/c1-11(2)14-5-4-12(3)8-15(14)19-7-6-16-18-10-13(9-17)20-16/h4-5,8,10-11H,6-7H2,1-3H3
InChIKeyXJQNGSPZKQWWNH-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.07
Rot. Bonds5

About 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile

2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile (PubChem CID 82424123) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile
PubChem CID82424123
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile
SMILESCc1ccc(C(C)C)c(OCCc2ncc(C#N)s2)c1
InChIInChI=1S/C16H18N2OS/c1-11(2)14-5-4-12(3)8-15(14)19-7-6-16-18-10-13(9-17)20-16/h4-5,8,10-11H,6-7H2,1-3H3
InChIKeyXJQNGSPZKQWWNH-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-4-carbonitrile
CID 82516172
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carbonitrile
CID 82516153
4-methyl-2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile
CID 82426776
1-[2-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82191130
4-(5-methyl-2-propan-2-ylphenoxy)butan-2-amine
CID 43118963
2-[2-(2,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbonitrile
CID 82516401
2-methoxy-N-(2-methoxyethyl)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]ethanamine
CID 5262022
2-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]ethanamine
CID 20992244
5-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]pentanenitrile
CID 55246869
3-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]butan-1-amine
CID 63506069
5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile
CID 63650293
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine
CID 3398296

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile (CID 82424123) is 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile is Cc1ccc(C(C)C)c(OCCc2ncc(C#N)s2)c1.
What is the InChIKey of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile?
The InChIKey is XJQNGSPZKQWWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11(2)14-5-4-12(3)8-15(14)19-7-6-16-18-10-13(9-17)20-16/h4-5,8,10-11H,6-7H2,1-3H3.
What are the key properties of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile?
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile has a molecular weight of 286.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82424123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).