2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile

C17H20N2OS — CID 82434223

IUPAC2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
SMILESCc1ccc(OCc2nc(C(C)C)c(CC#N)s2)cc1C
InChIInChI=1S/C17H20N2OS/c1-11(2)17-15(7-8-18)21-16(19-17)10-20-14-6-5-12(3)13(4)9-14/h5-6,9,11H,7,10H2,1-4H3
InChIKeyGTDRBTWALSOMRW-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.53
Rot. Bonds5

About 2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile

2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82434223) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
PubChem CID82434223
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
SMILESCc1ccc(OCc2nc(C(C)C)c(CC#N)s2)cc1C
InChIInChI=1S/C17H20N2OS/c1-11(2)17-15(7-8-18)21-16(19-17)10-20-14-6-5-12(3)13(4)9-14/h5-6,9,11H,7,10H2,1-4H3
InChIKeyGTDRBTWALSOMRW-UHFFFAOYSA-N
XLogP4.53
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434282
2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434784
2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82433828
2-(2-ethyl-4-propan-2-yl-1,3-thiazol-5-yl)acetonitrile
CID 82433596
2-[2-(2,5-dimethoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82435121
2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82438699
[2-[(3,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 82434228
2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile
CID 82434280
1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254
1-[2-[(3,4-dimethylphenoxy)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]ethanone
CID 82440517
4-methyl-2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82426066
2-[2-(phenoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82434092

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile (CID 82434223) is 2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile is Cc1ccc(OCc2nc(C(C)C)c(CC#N)s2)cc1C.
What is the InChIKey of 2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is GTDRBTWALSOMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-11(2)17-15(7-8-18)21-16(19-17)10-20-14-6-5-12(3)13(4)9-14/h5-6,9,11H,7,10H2,1-4H3.
What are the key properties of 2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile?
2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 300.43 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82434223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).