2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide

C21H19F3N4O4S — CID 24642535

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCc1nc(COc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C21H19F3N4O4S/c1-13-27-15(12-33-13)11-32-19-5-3-2-4-16(19)20(29)26-9-8-25-17-7-6-14(21(22,23)24)10-18(17)28(30)31/h2-7,10,12,25H,8-9,11H2,1H3,(H,26,29)
InChIKeyVAENIMFNGICNDL-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.80
Rot. Bonds9

About 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide

2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide (PubChem CID 24642535) has the molecular formula C21H19F3N4O4S and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
PubChem CID24642535
Molecular FormulaC21H19F3N4O4S
Molecular Weight480.47 g/mol
Exact Mass480.11
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCc1nc(COc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C21H19F3N4O4S/c1-13-27-15(12-33-13)11-32-19-5-3-2-4-16(19)20(29)26-9-8-25-17-7-6-14(21(22,23)24)10-18(17)28(30)31/h2-7,10,12,25H,8-9,11H2,1H3,(H,26,29)
InChIKeyVAENIMFNGICNDL-UHFFFAOYSA-N
XLogP4.80
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 9043710
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-prop-2-ynylbenzamide
CID 24641781
2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549856
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-thiophen-2-ylacetamide
CID 9276937
N-[(2-methoxyphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9404884
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 31115911
2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9012223
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
N-[(2-chlorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9401470
2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-(3-phenylprop-2-ynyl)benzamide
CID 24646797

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide (CID 24642535) is 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide is Cc1nc(COc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
The InChIKey is VAENIMFNGICNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4S/c1-13-27-15(12-33-13)11-32-19-5-3-2-4-16(19)20(29)26-9-8-25-17-7-6-14(21(22,23)24)10-18(17)28(30)31/h2-7,10,12,25H,8-9,11H2,1H3,(H,26,29).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide has a molecular weight of 480.47 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide is sourced from PubChem (CID 24642535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).