4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile

C16H19N3OS — CID 106787199

IUPAC4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNC(C)c2sc(C)nc2C)ccc1C#N
InChIInChI=1S/C16H19N3OS/c1-10(16-11(2)19-12(3)21-16)18-9-13-5-6-14(8-17)15(7-13)20-4/h5-7,10,18H,9H2,1-4H3
InChIKeyVGYHWCXGGQLURC-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.49
Rot. Bonds5

About 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile

4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile (PubChem CID 106787199) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile
PubChem CID106787199
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNC(C)c2sc(C)nc2C)ccc1C#N
InChIInChI=1S/C16H19N3OS/c1-10(16-11(2)19-12(3)21-16)18-9-13-5-6-14(8-17)15(7-13)20-4/h5-7,10,18H,9H2,1-4H3
InChIKeyVGYHWCXGGQLURC-UHFFFAOYSA-N
XLogP3.49
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxyphenol
CID 61061276
2-methoxy-4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 106787755
(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 94600233
N-[(2,5-dimethoxyphenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 61059007
2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 106787238
2-methoxy-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787758
2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787757
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 61060387
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 61060539
4-[(1-cyclopentylethylamino)methyl]-2-methoxybenzonitrile
CID 106787528
4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile
CID 106787283
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile (CID 106787199) is 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile is COc1cc(CNC(C)c2sc(C)nc2C)ccc1C#N.
What is the InChIKey of 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile?
The InChIKey is VGYHWCXGGQLURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-10(16-11(2)19-12(3)21-16)18-9-13-5-6-14(8-17)15(7-13)20-4/h5-7,10,18H,9H2,1-4H3.
What are the key properties of 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile?
4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile has a molecular weight of 301.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).