ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate

C20H19ClFN3O5S — CID 154698454

IUPACethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n1
InChIInChI=1S/C20H19ClFN3O5S/c1-2-29-16(27)14-7-31-18(23-14)24-17(28)19-8-20(9-19,10-19)25-15(26)6-30-11-3-4-12(21)13(22)5-11/h3-5,7H,2,6,8-10H2,1H3,(H,25,26)(H,23,24,28)
InChIKeyZIAUEERGVSQXKZ-UHFFFAOYSA-N
MW467.91 g/mol
LogP3.17
Rot. Bonds8

About ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 154698454) has the molecular formula C20H19ClFN3O5S and a molecular weight of 467.91 g/mol. Its IUPAC name is ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID154698454
Molecular FormulaC20H19ClFN3O5S
Molecular Weight467.91 g/mol
Exact Mass467.07
IUPAC Nameethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n1
InChIInChI=1S/C20H19ClFN3O5S/c1-2-29-16(27)14-7-31-18(23-14)24-17(28)19-8-20(9-19,10-19)25-15(26)6-30-11-3-4-12(21)13(22)5-11/h3-5,7H,2,6,8-10H2,1H3,(H,25,26)(H,23,24,28)
InChIKeyZIAUEERGVSQXKZ-UHFFFAOYSA-N
XLogP3.17
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazolidine-4-carboxylate
CID 142586061
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-methylphenyl)propan-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157445836
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,5-dimethylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 138736192
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 138736201
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(6-methylpyrazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159629571
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazole-3-carboxamide
CID 142586187
2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 151360716
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610575
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 157137589
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-ethyl-1,3-thiazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159901074
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide
CID 162282239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 154698454) is ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)C23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n1.
What is the InChIKey of ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is ZIAUEERGVSQXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O5S/c1-2-29-16(27)14-7-31-18(23-14)24-17(28)19-8-20(9-19,10-19)25-15(26)6-30-11-3-4-12(21)13(22)5-11/h3-5,7H,2,6,8-10H2,1H3,(H,25,26)(H,23,24,28).
What are the key properties of ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 467.91 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 154698454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).