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

C16H18N2OS — CID 82433828

IUPAC2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
SMILESCOc1ccc(Cc2nc(C(C)C)c(CC#N)s2)cc1
InChIInChI=1S/C16H18N2OS/c1-11(2)16-14(8-9-17)20-15(18-16)10-12-4-6-13(19-3)7-5-12/h4-7,11H,8,10H2,1-3H3
InChIKeyDNYNJQJRNLUPNA-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.93
Rot. Bonds5

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

2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82433828) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
PubChem CID82433828
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
SMILESCOc1ccc(Cc2nc(C(C)C)c(CC#N)s2)cc1
InChIInChI=1S/C16H18N2OS/c1-11(2)16-14(8-9-17)20-15(18-16)10-12-4-6-13(19-3)7-5-12/h4-7,11H,8,10H2,1-3H3
InChIKeyDNYNJQJRNLUPNA-UHFFFAOYSA-N
XLogP3.93
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[2-[(4-methoxyphenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114368265
2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434223
2-[2-[2-(3-methylphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434784
N-methyl-1-[4-propan-2-yl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]methanamine
CID 114364727
2-[2-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile
CID 82440119
[2-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 82433809
2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile
CID 82425732
2-[2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434282
[2-[2-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 82434850
[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]methanamine
CID 82428463

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile (CID 82433828) is 2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile is COc1ccc(Cc2nc(C(C)C)c(CC#N)s2)cc1.
What is the InChIKey of 2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is DNYNJQJRNLUPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11(2)16-14(8-9-17)20-15(18-16)10-12-4-6-13(19-3)7-5-12/h4-7,11H,8,10H2,1-3H3.
What are the key properties of 2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile?
2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 286.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82433828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).