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

C21H20FN3O3S — CID 46105822

IUPACN-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCc2nc(C(=O)NCCNC(=O)c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C21H20FN3O3S/c1-14-2-8-17(9-3-14)28-12-19-25-18(13-29-19)21(27)24-11-10-23-20(26)15-4-6-16(22)7-5-15/h2-9,13H,10-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyNKUKMSDECDPRST-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.33
Rot. Bonds8

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

N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 46105822) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID46105822
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC NameN-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCc2nc(C(=O)NCCNC(=O)c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C21H20FN3O3S/c1-14-2-8-17(9-3-14)28-12-19-25-18(13-29-19)21(27)24-11-10-23-20(26)15-4-6-16(22)7-5-15/h2-9,13H,10-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyNKUKMSDECDPRST-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-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105843
2-[(4-fluorophenoxy)methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 24712829
N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879958
2-[(4-fluorophenoxy)methyl]-N-methoxy-1,3-thiazole-4-carboxamide
CID 33104782
2-[(4-fluorophenoxy)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 24712831
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46474338
4-[(4-methyl-1,3-thiazol-2-yl)methoxy]-N-propylbenzamide
CID 121094272
N-ethoxy-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 18169105
N-[4-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105856
2-[(4-methylphenoxy)methyl]-N-(3-phenylmethoxypropyl)-1,3-thiazole-4-carboxamide
CID 41365907
2-[(4-fluorophenoxy)methyl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 24671861
2-(2-aminoethyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624690

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 46105822) is N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide is Cc1ccc(OCc2nc(C(=O)NCCNC(=O)c3ccc(F)cc3)cs2)cc1.
What is the InChIKey of N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NKUKMSDECDPRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-14-2-8-17(9-3-14)28-12-19-25-18(13-29-19)21(27)24-11-10-23-20(26)15-4-6-16(22)7-5-15/h2-9,13H,10-12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[2-[(4-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-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46105822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).