N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide

C21H20FN3O3S — CID 46105843

IUPACN-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCc2nc(C(=O)NCCNC(=O)c3cccc(F)c3)cs2)cc1
InChIInChI=1S/C21H20FN3O3S/c1-14-5-7-17(8-6-14)28-12-19-25-18(13-29-19)21(27)24-10-9-23-20(26)15-3-2-4-16(22)11-15/h2-8,11,13H,9-10,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyCVCTZRHSVULECK-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.33
Rot. Bonds8

About N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 46105843) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID46105843
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC NameN-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCc2nc(C(=O)NCCNC(=O)c3cccc(F)c3)cs2)cc1
InChIInChI=1S/C21H20FN3O3S/c1-14-5-7-17(8-6-14)28-12-19-25-18(13-29-19)21(27)24-10-9-23-20(26)15-3-2-4-16(22)11-15/h2-8,11,13H,9-10,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyCVCTZRHSVULECK-UHFFFAOYSA-N
XLogP3.33
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
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-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105822
N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879958
2-[(4-fluorophenoxy)methyl]-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 46149440
2-[(4-fluorophenoxy)methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 24712829
2-[(4-methylphenoxy)methyl]-N-(3-phenylmethoxypropyl)-1,3-thiazole-4-carboxamide
CID 41365907
2-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375392
3-fluoro-N-[2-[4-(4-methylphenoxy)butanoylamino]ethyl]benzamide
CID 108541666
N-ethoxy-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 18169105
N-(3-fluorophenyl)-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzamide
CID 121094316
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106176
2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide
CID 46105916
2-[(4-fluorophenoxy)methyl]-N-methoxy-1,3-thiazole-4-carboxamide
CID 33104782

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 46105843) is N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide is Cc1ccc(OCc2nc(C(=O)NCCNC(=O)c3cccc(F)c3)cs2)cc1.
What is the InChIKey of N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CVCTZRHSVULECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-14-5-7-17(8-6-14)28-12-19-25-18(13-29-19)21(27)24-10-9-23-20(26)15-3-2-4-16(22)11-15/h2-8,11,13H,9-10,12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46105843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).