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

C15H17N3OS — CID 75521460

IUPAC3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile
SMILESCc1csc(C(C)NCCOc2cccc(C#N)c2)n1
InChIInChI=1S/C15H17N3OS/c1-11-10-20-15(18-11)12(2)17-6-7-19-14-5-3-4-13(8-14)9-16/h3-5,8,10,12,17H,6-7H2,1-2H3
InChIKeyOVDVKGRKUKKDEN-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.05
Rot. Bonds6

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

3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile (PubChem CID 75521460) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile
PubChem CID75521460
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile
SMILESCc1csc(C(C)NCCOc2cccc(C#N)c2)n1
InChIInChI=1S/C15H17N3OS/c1-11-10-20-15(18-11)12(2)17-6-7-19-14-5-3-4-13(8-14)9-16/h3-5,8,10,12,17H,6-7H2,1-2H3
InChIKeyOVDVKGRKUKKDEN-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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

3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile
CID 124615747
3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
CID 102664604
3-[2-(tert-butylamino)ethoxy]benzonitrile
CID 60981282
N-[(3-methoxyphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63096278
3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile
CID 54913077
3-[2-(6-methyl-2-pyridinyl)ethoxy]benzonitrile
CID 19357406
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 62071333
N-[2-(3-methylphenoxy)ethyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 55012483
N-[2-(3-cyanophenoxy)ethyl]acetamide
CID 176934412
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile (CID 75521460) is 3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile is Cc1csc(C(C)NCCOc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile?
The InChIKey is OVDVKGRKUKKDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-11-10-20-15(18-11)12(2)17-6-7-19-14-5-3-4-13(8-14)9-16/h3-5,8,10,12,17H,6-7H2,1-2H3.
What are the key properties of 3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile?
3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile has a molecular weight of 287.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzonitrile is sourced from PubChem (CID 75521460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).