2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide

C20H28N4O2S — CID 60523791

IUPAC2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCc1nc(C/C(N)=N\OCC(=O)Nc2c(C(C)C)cccc2C(C)C)cs1
InChIInChI=1S/C20H28N4O2S/c1-12(2)16-7-6-8-17(13(3)4)20(16)23-19(25)10-26-24-18(21)9-15-11-27-14(5)22-15/h6-8,11-13H,9-10H2,1-5H3,(H2,21,24)(H,23,25)
InChIKeyRJBISZGGZVQJIQ-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.17
Rot. Bonds8

About 2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 60523791) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID60523791
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCc1nc(C/C(N)=N\OCC(=O)Nc2c(C(C)C)cccc2C(C)C)cs1
InChIInChI=1S/C20H28N4O2S/c1-12(2)16-7-6-8-17(13(3)4)20(16)23-19(25)10-26-24-18(21)9-15-11-27-14(5)22-15/h6-8,11-13H,9-10H2,1-5H3,(H2,21,24)(H,23,25)
InChIKeyRJBISZGGZVQJIQ-UHFFFAOYSA-N
XLogP4.17
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-methylphenyl)acetamide
CID 75134438
2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide
CID 75136872
2-(2-amino-1,3-thiazol-4-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 62796221
N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76870759
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
CID 7851212
N-(2,6-difluorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110463255
N'-[(3-methyl-1,2-oxazol-5-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76889668
2-(aminomethyl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119671516
N'-[(3,5-dimethylphenyl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76870733
N'-[(4-tert-butylphenyl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76889643
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983016
N'-[(3,4-dichlorophenyl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 75268261

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of 2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide (CID 60523791) is 2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide is Cc1nc(C/C(N)=N\OCC(=O)Nc2c(C(C)C)cccc2C(C)C)cs1.
What is the InChIKey of 2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is RJBISZGGZVQJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-12(2)16-7-6-8-17(13(3)4)20(16)23-19(25)10-26-24-18(21)9-15-11-27-14(5)22-15/h6-8,11-13H,9-10H2,1-5H3,(H2,21,24)(H,23,25).
What are the key properties of 2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide?
2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 388.54 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 60523791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).