2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile

C17H20N2OS — CID 82438699

IUPAC2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
SMILESCc1cccc(OCc2nc(C(C)(C)C)c(CC#N)s2)c1
InChIInChI=1S/C17H20N2OS/c1-12-6-5-7-13(10-12)20-11-15-19-16(17(2,3)4)14(21-15)8-9-18/h5-7,10H,8,11H2,1-4H3
InChIKeyRFFCBYMSIPDELE-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.39
Rot. Bonds4

About 2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile

2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82438699) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
PubChem CID82438699
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
SMILESCc1cccc(OCc2nc(C(C)(C)C)c(CC#N)s2)c1
InChIInChI=1S/C17H20N2OS/c1-12-6-5-7-13(10-12)20-11-15-19-16(17(2,3)4)14(21-15)8-9-18/h5-7,10H,8,11H2,1-4H3
InChIKeyRFFCBYMSIPDELE-UHFFFAOYSA-N
XLogP4.39
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanol
CID 82438695
2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82422772
2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434784
2-[2-[2-(3-methylphenoxy)ethyl]-4-propyl-1,3-thiazol-5-yl]acetonitrile
CID 82432489
2-[2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434282
[4-(methoxymethyl)-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanol
CID 82440408
2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434223
[4-tert-butyl-2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]methanol
CID 82438725
2-[4-tert-butyl-2-(2-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82439155
N-[[4-ethyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82428819
4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
CID 82425986
1-[2-[(3-methylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]ethanamine
CID 82434130

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile (CID 82438699) is 2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile is Cc1cccc(OCc2nc(C(C)(C)C)c(CC#N)s2)c1.
What is the InChIKey of 2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is RFFCBYMSIPDELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12-6-5-7-13(10-12)20-11-15-19-16(17(2,3)4)14(21-15)8-9-18/h5-7,10H,8,11H2,1-4H3.
What are the key properties of 2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 300.43 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82438699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).