N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide

C24H23BrFN3O3S — CID 46106244

IUPACN-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCC(NC(=O)c2csc(COc3ccccc3F)n2)CC1)c1cccc(Br)c1
InChIInChI=1S/C24H23BrFN3O3S/c25-16-5-3-4-15(12-16)23(30)27-17-8-10-18(11-9-17)28-24(31)20-14-33-22(29-20)13-32-21-7-2-1-6-19(21)26/h1-7,12,14,17-18H,8-11,13H2,(H,27,30)(H,28,31)
InChIKeyWAZPHIJPJVGCDB-UHFFFAOYSA-N
MW532.44 g/mol
LogP5.09
Rot. Bonds7

About N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 46106244) has the molecular formula C24H23BrFN3O3S and a molecular weight of 532.44 g/mol. Its IUPAC name is N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID46106244
Molecular FormulaC24H23BrFN3O3S
Molecular Weight532.44 g/mol
Exact Mass531.06
IUPAC NameN-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCC(NC(=O)c2csc(COc3ccccc3F)n2)CC1)c1cccc(Br)c1
InChIInChI=1S/C24H23BrFN3O3S/c25-16-5-3-4-15(12-16)23(30)27-17-8-10-18(11-9-17)28-24(31)20-14-33-22(29-20)13-32-21-7-2-1-6-19(21)26/h1-7,12,14,17-18H,8-11,13H2,(H,27,30)(H,28,31)
InChIKeyWAZPHIJPJVGCDB-UHFFFAOYSA-N
XLogP5.09
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24713029
N-[4-[(3,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106236
2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014726
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106176
2-[(2-fluorophenoxy)methyl]-N-[(1R,2S)-2-[(2-fluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014959
ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate
CID 93014746
N-[(1S,2R)-2-[(3,4-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014996
N-butan-2-yl-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24712817
2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide
CID 46106194
N-cyclopropyl-2-[2-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 42866306
N-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93015000
ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate
CID 93132129

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 46106244) is N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide is O=C(NC1CCC(NC(=O)c2csc(COc3ccccc3F)n2)CC1)c1cccc(Br)c1.
What is the InChIKey of N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is WAZPHIJPJVGCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN3O3S/c25-16-5-3-4-15(12-16)23(30)27-17-8-10-18(11-9-17)28-24(31)20-14-33-22(29-20)13-32-21-7-2-1-6-19(21)26/h1-7,12,14,17-18H,8-11,13H2,(H,27,30)(H,28,31).
What are the key properties of N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 532.44 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46106244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).