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

C20H23ClFN3O5S — CID 142586061

IUPACethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(NC(=O)C23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)N1
InChIInChI=1S/C20H23ClFN3O5S/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/h3-5,14,18,23H,2,6-10H2,1H3,(H,24,28)(H,25,26)
InChIKeyHHOOWNVOFCIGHE-UHFFFAOYSA-N
MW471.94 g/mol
LogP1.56
Rot. Bonds8

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

ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazolidine-4-carboxylate (PubChem CID 142586061) has the molecular formula C20H23ClFN3O5S and a molecular weight of 471.94 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-thiazolidine-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-thiazolidine-4-carboxylate
PubChem CID142586061
Molecular FormulaC20H23ClFN3O5S
Molecular Weight471.94 g/mol
Exact Mass471.10
IUPAC Nameethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(NC(=O)C23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)N1
InChIInChI=1S/C20H23ClFN3O5S/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/h3-5,14,18,23H,2,6-10H2,1H3,(H,24,28)(H,25,26)
InChIKeyHHOOWNVOFCIGHE-UHFFFAOYSA-N
XLogP1.56
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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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-thiazole-4-carboxylate
CID 154698454
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,5-dimethylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 138736192
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 159852424
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-methylphenyl)propan-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157445836
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-(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
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 162299196
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide
CID 142586222
N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide
CID 163466305
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3-fluorothiolane-2-carboxamide
CID 142586245
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-5-propylpiperidine-3-carboxamide
CID 142586404

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-thiazolidine-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-thiazolidine-4-carboxylate (CID 142586061) is ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazolidine-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-thiazolidine-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-thiazolidine-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-thiazolidine-4-carboxylate?
The InChIKey is HHOOWNVOFCIGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O5S/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/h3-5,14,18,23H,2,6-10H2,1H3,(H,24,28)(H,25,26).
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-thiazolidine-4-carboxylate?
ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazolidine-4-carboxylate has a molecular weight of 471.94 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 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-thiazolidine-4-carboxylate is sourced from PubChem (CID 142586061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).