2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide

C19H21ClFN3O4S — CID 138609652

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide
SMILESCSc1nnc(C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3O)o1
InChIInChI=1S/C19H21ClFN3O4S/c1-29-17-24-23-16(28-17)19-6-4-18(5-7-19,9-14(19)25)22-15(26)10-27-11-2-3-12(20)13(21)8-11/h2-3,8,14,25H,4-7,9-10H2,1H3,(H,22,26)
InChIKeyQDFWLGUEJYUEQV-UHFFFAOYSA-N
MW441.91 g/mol
LogP3.09
Rot. Bonds6

About 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 138609652) has the molecular formula C19H21ClFN3O4S and a molecular weight of 441.91 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide
PubChem CID138609652
Molecular FormulaC19H21ClFN3O4S
Molecular Weight441.91 g/mol
Exact Mass441.09
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide
SMILESCSc1nnc(C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3O)o1
InChIInChI=1S/C19H21ClFN3O4S/c1-29-17-24-23-16(28-17)19-6-4-18(5-7-19,9-14(19)25)22-15(26)10-27-11-2-3-12(20)13(21)8-11/h2-3,8,14,25H,4-7,9-10H2,1H3,(H,22,26)
InChIKeyQDFWLGUEJYUEQV-UHFFFAOYSA-N
XLogP3.09
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide with MolForge

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[5-(4-chloro-3-fluorophenoxy)-1,3,4-oxadiazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142586448
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 155092923
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
CID 142585679
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[(6-methoxy-2-pyridinyl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585690
methyl 3-[2-[[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]-1,2-oxazole-5-carboxylate
CID 163204058
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
CID 155123595
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-2-carboxamide
CID 155123683

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide (CID 138609652) is 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide is CSc1nnc(C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3O)o1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide?
The InChIKey is QDFWLGUEJYUEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O4S/c1-29-17-24-23-16(28-17)19-6-4-18(5-7-19,9-14(19)25)22-15(26)10-27-11-2-3-12(20)13(21)8-11/h2-3,8,14,25H,4-7,9-10H2,1H3,(H,22,26).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 441.91 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 138609652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).