2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile

C16H18N2OS — CID 82441245

IUPAC2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile
SMILESCOCc1nc(-c2ccc(C(C)(C)C)cc2)sc1C#N
InChIInChI=1S/C16H18N2OS/c1-16(2,3)12-7-5-11(6-8-12)15-18-13(10-19-4)14(9-17)20-15/h5-8H,10H2,1-4H3
InChIKeyGIOAIWJNKZOJCJ-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.13
Rot. Bonds3

About 2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile

2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile (PubChem CID 82441245) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile
PubChem CID82441245
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile
SMILESCOCc1nc(-c2ccc(C(C)(C)C)cc2)sc1C#N
InChIInChI=1S/C16H18N2OS/c1-16(2,3)12-7-5-11(6-8-12)15-18-13(10-19-4)14(9-17)20-15/h5-8H,10H2,1-4H3
InChIKeyGIOAIWJNKZOJCJ-UHFFFAOYSA-N
XLogP4.13
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile
CID 82438533
2-[4-(methoxymethyl)-2-phenyl-1,3-thiazol-5-yl]propan-2-amine
CID 82440030
1-[2-(4-tert-butylphenyl)-4-ethyl-1,3-thiazol-5-yl]ethanone
CID 82430136
2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile
CID 82430209
2-[2-(4-tert-butylphenyl)-4-ethyl-1,3-thiazol-5-yl]propan-2-ol
CID 82430134
2-[4-(methoxymethyl)-2-(4-propoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82441236
4-[5-(aminomethyl)-4-(methoxymethyl)-1,3-thiazol-2-yl]phenol
CID 136889279
4-ethyl-2-(3-methoxy-4-propoxyphenyl)-1,3-thiazole-5-carbonitrile
CID 82430197
methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
CID 114374866
4-(4-methoxyphenyl)-2-phenyl-1,3-thiazole-5-carbonitrile
CID 12733556
2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile
CID 82441073
1-[4-(methoxymethyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 106849687

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile (CID 82441245) is 2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile is COCc1nc(-c2ccc(C(C)(C)C)cc2)sc1C#N.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is GIOAIWJNKZOJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-16(2,3)12-7-5-11(6-8-12)15-18-13(10-19-4)14(9-17)20-15/h5-8H,10H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile?
2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 286.40 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82441245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).