2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile

C17H20N2OS — CID 82434784

IUPAC2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
SMILESCc1cccc(OCCc2nc(C(C)C)c(CC#N)s2)c1
InChIInChI=1S/C17H20N2OS/c1-12(2)17-15(7-9-18)21-16(19-17)8-10-20-14-6-4-5-13(3)11-14/h4-6,11-12H,7-8,10H2,1-3H3
InChIKeyQBNXTQZXEWHWFW-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.26
Rot. Bonds6

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

2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82434784) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
PubChem CID82434784
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
SMILESCc1cccc(OCCc2nc(C(C)C)c(CC#N)s2)c1
InChIInChI=1S/C17H20N2OS/c1-12(2)17-15(7-9-18)21-16(19-17)8-10-20-14-6-4-5-13(3)11-14/h4-6,11-12H,7-8,10H2,1-3H3
InChIKeyQBNXTQZXEWHWFW-UHFFFAOYSA-N
XLogP4.26
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434223
2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82438699
[4-ethyl-2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-5-yl]methanamine
CID 82429739
2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82433828
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670
1-[4-ethyl-2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-5-yl]ethanamine
CID 82429743
2-iodo-5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazole
CID 63383570
2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82422772
[2-[2-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 82434850
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-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile (CID 82434784) is 2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile is Cc1cccc(OCCc2nc(C(C)C)c(CC#N)s2)c1.
What is the InChIKey of 2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is QBNXTQZXEWHWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12(2)17-15(7-9-18)21-16(19-17)8-10-20-14-6-4-5-13(3)11-14/h4-6,11-12H,7-8,10H2,1-3H3.
What are the key properties of 2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile?
2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 300.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82434784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).