2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile

C15H17N3OS — CID 65340913

IUPAC2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
SMILESCOc1ccc(CNCCc2nc(C)cs2)cc1C#N
InChIInChI=1S/C15H17N3OS/c1-11-10-20-15(18-11)5-6-17-9-12-3-4-14(19-2)13(7-12)8-16/h3-4,7,10,17H,5-6,9H2,1-2H3
InChIKeyRIVXCHIPUKSIPP-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.66
Rot. Bonds6

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

2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile (PubChem CID 65340913) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
PubChem CID65340913
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
SMILESCOc1ccc(CNCCc2nc(C)cs2)cc1C#N
InChIInChI=1S/C15H17N3OS/c1-11-10-20-15(18-11)5-6-17-9-12-3-4-14(19-2)13(7-12)8-16/h3-4,7,10,17H,5-6,9H2,1-2H3
InChIKeyRIVXCHIPUKSIPP-UHFFFAOYSA-N
XLogP2.66
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 60761621
N-[(4-methylphenyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 55027046
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile
CID 65341146
5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile
CID 103845317
2-methoxy-5-[2-(propylamino)ethyl]benzonitrile
CID 65340802
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63238886
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 113243220

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile (CID 65340913) is 2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile is COc1ccc(CNCCc2nc(C)cs2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
The InChIKey is RIVXCHIPUKSIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-11-10-20-15(18-11)5-6-17-9-12-3-4-14(19-2)13(7-12)8-16/h3-4,7,10,17H,5-6,9H2,1-2H3.
What are the key properties of 2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile?
2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile has a molecular weight of 287.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 65340913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).