2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile

C15H17N3OS — CID 58540922

IUPAC2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile
SMILESCC(C)Cc1cc(C#N)c(N)c(OCc2nccs2)c1
InChIInChI=1S/C15H17N3OS/c1-10(2)5-11-6-12(8-16)15(17)13(7-11)19-9-14-18-3-4-20-14/h3-4,6-7,10H,5,9,17H2,1-2H3
InChIKeyRZAYQGHGPUOTRY-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.37
Rot. Bonds5

About 2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile

2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile (PubChem CID 58540922) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile
PubChem CID58540922
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile
SMILESCC(C)Cc1cc(C#N)c(N)c(OCc2nccs2)c1
InChIInChI=1S/C15H17N3OS/c1-10(2)5-11-6-12(8-16)15(17)13(7-11)19-9-14-18-3-4-20-14/h3-4,6-7,10H,5,9,17H2,1-2H3
InChIKeyRZAYQGHGPUOTRY-UHFFFAOYSA-N
XLogP3.37
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.37
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

4-methoxy-2-(1,3-thiazol-2-ylmethoxy)aniline
CID 102702487
2-[[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-2H-indazol-3-yl]methyl]-1,3-thiazole
CID 58540640
2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile
CID 58540885
2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile
CID 57263804
2-(1,3-thiazol-2-ylmethoxy)-5-(trifluoromethyl)aniline
CID 82007498
2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazole
CID 53406325
2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 65341846
(Z)-3-amino-2-hydrazinyl-3-[3-(1,3-thiazol-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 170148001
2-amino-6-(1,3-thiazol-2-ylmethoxy)benzoic acid
CID 107341512
(2R)-2-methyl-3-(1,3-thiazol-2-yl)propane-1-thiol
CID 59948549
2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazole
CID 103825960
1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine
CID 112621719

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile?
The IUPAC name of 2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile (CID 58540922) is 2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile?
The canonical SMILES for 2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile is CC(C)Cc1cc(C#N)c(N)c(OCc2nccs2)c1.
What is the InChIKey of 2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile?
The InChIKey is RZAYQGHGPUOTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-10(2)5-11-6-12(8-16)15(17)13(7-11)19-9-14-18-3-4-20-14/h3-4,6-7,10H,5,9,17H2,1-2H3.
What are the key properties of 2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile?
2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile has a molecular weight of 287.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-methylpropyl)-3-(1,3-thiazol-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 58540922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).