3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile

C13H13N3OS — CID 116812492

IUPAC3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile
SMILESCOCCNc1ncc(-c2cccc(C#N)c2)s1
InChIInChI=1S/C13H13N3OS/c1-17-6-5-15-13-16-9-12(18-13)11-4-2-3-10(7-11)8-14/h2-4,7,9H,5-6H2,1H3,(H,15,16)
InChIKeyCWOCPPXTLXEJBS-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.74
Rot. Bonds5

About 3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile

3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile (PubChem CID 116812492) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile
PubChem CID116812492
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile
SMILESCOCCNc1ncc(-c2cccc(C#N)c2)s1
InChIInChI=1S/C13H13N3OS/c1-17-6-5-15-13-16-9-12(18-13)11-4-2-3-10(7-11)8-14/h2-4,7,9H,5-6H2,1H3,(H,15,16)
InChIKeyCWOCPPXTLXEJBS-UHFFFAOYSA-N
XLogP2.74
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.74
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-(2-methoxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 116812397
5-(3-cyclopropylphenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine
CID 116812420
N-(2-methoxyethyl)-5-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine
CID 116812404
3-(2-amino-1,3-thiazol-5-yl)benzonitrile
CID 61025504
5-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine
CID 116812467
5-(3-methylphenyl)-N-propyl-1,3-thiazol-2-amine
CID 116812125
N-(2-methoxyethyl)-5-quinolin-8-yl-1,3-thiazol-2-amine
CID 116812463
3-[1-(2-methoxyethylamino)ethyl]benzonitrile
CID 43756311
N-methyl-N'-[5-(3-methylphenyl)-1,3-thiazol-2-yl]propane-1,3-diamine
CID 90935667
2-[(5-phenyl-1,3-thiazol-2-yl)amino]ethanol
CID 133381734
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
CID 11243141

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile?
The IUPAC name of 3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile (CID 116812492) is 3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile is COCCNc1ncc(-c2cccc(C#N)c2)s1.
What is the InChIKey of 3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile?
The InChIKey is CWOCPPXTLXEJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-17-6-5-15-13-16-9-12(18-13)11-4-2-3-10(7-11)8-14/h2-4,7,9H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile?
3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile has a molecular weight of 259.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethylamino)-1,3-thiazol-5-yl]benzonitrile is sourced from PubChem (CID 116812492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).