4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile

C16H18N2O2S — CID 82438760

IUPAC4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile
SMILESCOc1ccccc1OCc1nc(C(C)(C)C)c(C#N)s1
InChIInChI=1S/C16H18N2O2S/c1-16(2,3)15-13(9-17)21-14(18-15)10-20-12-8-6-5-7-11(12)19-4/h5-8H,10H2,1-4H3
InChIKeyJLLLTRPDGVDDKD-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.90
Rot. Bonds4

About 4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile

4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile (PubChem CID 82438760) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile
PubChem CID82438760
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile
SMILESCOc1ccccc1OCc1nc(C(C)(C)C)c(C#N)s1
InChIInChI=1S/C16H18N2O2S/c1-16(2,3)15-13(9-17)21-14(18-15)10-20-12-8-6-5-7-11(12)19-4/h5-8H,10H2,1-4H3
InChIKeyJLLLTRPDGVDDKD-UHFFFAOYSA-N
XLogP3.90
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82429101
[4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanamine
CID 82438761
4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile
CID 82439227
2-[(2-ethoxyphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbonitrile
CID 82429146
4-cyclopropyl-2-[(2-ethoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82436650
2-[(2-methoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 53263581
4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile
CID 82438970
2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82439155
2-chloro-5-[(2-methoxyphenoxy)methyl]-1,3,4-thiadiazole
CID 80609217
2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219337
4-tert-butyl-2-(ethylsulfonylmethyl)-1,3-thiazole-5-carbonitrile
CID 82438900
2-[(2-methoxyphenoxy)methyl]-4-phenyl-1,3-thiazole
CID 2747349

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile (CID 82438760) is 4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile is COc1ccccc1OCc1nc(C(C)(C)C)c(C#N)s1.
What is the InChIKey of 4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile?
The InChIKey is JLLLTRPDGVDDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-16(2,3)15-13(9-17)21-14(18-15)10-20-12-8-6-5-7-11(12)19-4/h5-8H,10H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile?
4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile has a molecular weight of 302.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82438760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).