5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile

C16H19N3OS — CID 58283704

IUPAC5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile
SMILESCc1cc(Oc2snc(C(C)(C)C)c2C#N)c(C)cc1N
InChIInChI=1S/C16H19N3OS/c1-9-7-13(10(2)6-12(9)18)20-15-11(8-17)14(19-21-15)16(3,4)5/h6-7H,18H2,1-5H3
InChIKeyMKPBPRHUNFNVPI-UHFFFAOYSA-N
MW301.42 g/mol
LogP4.30
Rot. Bonds2

About 5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile

5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile (PubChem CID 58283704) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile
PubChem CID58283704
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile
SMILESCc1cc(Oc2snc(C(C)(C)C)c2C#N)c(C)cc1N
InChIInChI=1S/C16H19N3OS/c1-9-7-13(10(2)6-12(9)18)20-15-11(8-17)14(19-21-15)16(3,4)5/h6-7H,18H2,1-5H3
InChIKeyMKPBPRHUNFNVPI-UHFFFAOYSA-N
XLogP4.30
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile (CID 58283704) is 5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile is Cc1cc(Oc2snc(C(C)(C)C)c2C#N)c(C)cc1N.
What is the InChIKey of 5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile?
The InChIKey is MKPBPRHUNFNVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-9-7-13(10(2)6-12(9)18)20-15-11(8-17)14(19-21-15)16(3,4)5/h6-7H,18H2,1-5H3.
What are the key properties of 5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile?
5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile has a molecular weight of 301.42 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2,5-dimethylphenoxy)-3-tert-butyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58283704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).