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

C22H27FN4O5S — CID 93132129

IUPACethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2F)n1
InChIInChI=1S/C22H27FN4O5S/c1-2-31-20(28)11-24-22(30)27-16-9-5-4-8-15(16)26-21(29)17-13-33-19(25-17)12-32-18-10-6-3-7-14(18)23/h3,6-7,10,13,15-16H,2,4-5,8-9,11-12H2,1H3,(H,26,29)(H2,24,27,30)/t15-,16+/m0/s1
InChIKeyJWRRUSXFYOGHPC-JKSUJKDBSA-N
MW478.55 g/mol
LogP2.76
Rot. Bonds9

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

ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate (PubChem CID 93132129) has the molecular formula C22H27FN4O5S and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate
PubChem CID93132129
Molecular FormulaC22H27FN4O5S
Molecular Weight478.55 g/mol
Exact Mass478.17
IUPAC Nameethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2F)n1
InChIInChI=1S/C22H27FN4O5S/c1-2-31-20(28)11-24-22(30)27-16-9-5-4-8-15(16)26-21(29)17-13-33-19(25-17)12-32-18-10-6-3-7-14(18)23/h3,6-7,10,13,15-16H,2,4-5,8-9,11-12H2,1H3,(H,26,29)(H2,24,27,30)/t15-,16+/m0/s1
InChIKeyJWRRUSXFYOGHPC-JKSUJKDBSA-N
XLogP2.76
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate
CID 93014746
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-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106445
N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93015004
N-cyclopropyl-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24713029
N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014756
2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 42880049
N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014794
2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate (CID 93132129) is ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2F)n1.
What is the InChIKey of ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate?
The InChIKey is JWRRUSXFYOGHPC-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H27FN4O5S/c1-2-31-20(28)11-24-22(30)27-16-9-5-4-8-15(16)26-21(29)17-13-33-19(25-17)12-32-18-10-6-3-7-14(18)23/h3,6-7,10,13,15-16H,2,4-5,8-9,11-12H2,1H3,(H,26,29)(H2,24,27,30)/t15-,16+/m0/s1.
What are the key properties of ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate?
ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate has a molecular weight of 478.55 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate is sourced from PubChem (CID 93132129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).