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

C15H16N2OS — CID 82422897

IUPAC2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
SMILESCC(C)c1cccc(OCc2ncc(CC#N)s2)c1
InChIInChI=1S/C15H16N2OS/c1-11(2)12-4-3-5-13(8-12)18-10-15-17-9-14(19-15)6-7-16/h3-5,8-9,11H,6,10H2,1-2H3
InChIKeyFTMLOXWRXQYHTI-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.91
Rot. Bonds5

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

2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82422897) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
PubChem CID82422897
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
SMILESCC(C)c1cccc(OCc2ncc(CC#N)s2)c1
InChIInChI=1S/C15H16N2OS/c1-11(2)12-4-3-5-13(8-12)18-10-15-17-9-14(19-15)6-7-16/h3-5,8-9,11H,6,10H2,1-2H3
InChIKeyFTMLOXWRXQYHTI-UHFFFAOYSA-N
XLogP3.91
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82422772
4-methyl-2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82426066
2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82423092
N-ethyl-5-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-amine
CID 79775041
[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanamine
CID 95461249
2-[2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434282
2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82422823
1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630920
2,5-bis(phenoxymethyl)-1,3-thiazole
CID 90704535
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
N-methyl-1-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]ethanamine
CID 63020641
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile (CID 82422897) is 2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile is CC(C)c1cccc(OCc2ncc(CC#N)s2)c1.
What is the InChIKey of 2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is FTMLOXWRXQYHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-11(2)12-4-3-5-13(8-12)18-10-15-17-9-14(19-15)6-7-16/h3-5,8-9,11H,6,10H2,1-2H3.
What are the key properties of 2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 272.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82422897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).