3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile

C13H13N3OS — CID 43518282

IUPAC3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
SMILESCc1ncsc1CCOc1ccc(C#N)cc1N
InChIInChI=1S/C13H13N3OS/c1-9-13(18-8-16-9)4-5-17-12-3-2-10(7-14)6-11(12)15/h2-3,6,8H,4-5,15H2,1H3
InChIKeyLJXSYLVBMPSGBP-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.53
Rot. Bonds4

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

3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile (PubChem CID 43518282) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
PubChem CID43518282
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
SMILESCc1ncsc1CCOc1ccc(C#N)cc1N
InChIInChI=1S/C13H13N3OS/c1-9-13(18-8-16-9)4-5-17-12-3-2-10(7-14)6-11(12)15/h2-3,6,8H,4-5,15H2,1H3
InChIKeyLJXSYLVBMPSGBP-UHFFFAOYSA-N
XLogP2.53
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 62071333
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 104717167
4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 63094778
5-[2-(2,5-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazole
CID 79502670
3,5-difluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 81282980
5-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridine-3-carbonitrile
CID 54860959
3-amino-4-[2-(dimethylamino)ethoxy]benzonitrile
CID 61103813
3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile
CID 24697504
4-methyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 62104295
2-chloro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 62946834
(1S)-1-[3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]ethanamine
CID 63370489
O-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]hydroxylamine
CID 11228942

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
The IUPAC name of 3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile (CID 43518282) is 3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile is Cc1ncsc1CCOc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
The InChIKey is LJXSYLVBMPSGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-9-13(18-8-16-9)4-5-17-12-3-2-10(7-14)6-11(12)15/h2-3,6,8H,4-5,15H2,1H3.
What are the key properties of 3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile has a molecular weight of 259.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile is sourced from PubChem (CID 43518282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).