ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate

C23H28FN3O5S — CID 93014746

IUPACethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccccc2F)n1
InChIInChI=1S/C23H28FN3O5S/c1-2-31-22(29)12-11-20(28)25-16-8-4-5-9-17(16)27-23(30)18-14-33-21(26-18)13-32-19-10-6-3-7-15(19)24/h3,6-7,10,14,16-17H,2,4-5,8-9,11-13H2,1H3,(H,25,28)(H,27,30)/t16-,17-/m1/s1
InChIKeyHRWBYCQADOLFTG-IAGOWNOFSA-N
MW477.56 g/mol
LogP3.36
Rot. Bonds10

About ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate

ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate (PubChem CID 93014746) has the molecular formula C23H28FN3O5S and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate
PubChem CID93014746
Molecular FormulaC23H28FN3O5S
Molecular Weight477.56 g/mol
Exact Mass477.17
IUPAC Nameethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccccc2F)n1
InChIInChI=1S/C23H28FN3O5S/c1-2-31-22(29)12-11-20(28)25-16-8-4-5-9-17(16)27-23(30)18-14-33-21(26-18)13-32-19-10-6-3-7-15(19)24/h3,6-7,10,14,16-17H,2,4-5,8-9,11-13H2,1H3,(H,25,28)(H,27,30)/t16-,17-/m1/s1
InChIKeyHRWBYCQADOLFTG-IAGOWNOFSA-N
XLogP3.36
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate
CID 93132129
2-[(2-fluorophenoxy)methyl]-N-[(1R,2S)-2-[(2-fluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014959
N-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93015000
N-[(1S,2R)-2-[(3,4-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014996
N-[(1S,2R)-2-[(2,4-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014988
N-cyclopropyl-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24713029
N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93015004
N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106445
2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014451
2-[(4-methylphenoxy)methyl]-N-[(1R,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014468
2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014469
N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106244

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate (CID 93014746) is ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccccc2F)n1.
What is the InChIKey of ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate?
The InChIKey is HRWBYCQADOLFTG-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H28FN3O5S/c1-2-31-22(29)12-11-20(28)25-16-8-4-5-9-17(16)27-23(30)18-14-33-21(26-18)13-32-19-10-6-3-7-15(19)24/h3,6-7,10,14,16-17H,2,4-5,8-9,11-13H2,1H3,(H,25,28)(H,27,30)/t16-,17-/m1/s1.
What are the key properties of ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate?
ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate has a molecular weight of 477.56 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate is sourced from PubChem (CID 93014746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).