2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide

C19H15ClF2N4O4S — CID 4610894

IUPAC2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccc(F)cc2F)o1
InChIInChI=1S/C19H15ClF2N4O4S/c20-11-1-4-13(5-2-11)29-9-16(27)23-8-18-25-26-19(30-18)31-10-17(28)24-15-6-3-12(21)7-14(15)22/h1-7H,8-10H2,(H,23,27)(H,24,28)
InChIKeyZXJFOBXOURLQFO-UHFFFAOYSA-N
MW468.87 g/mol
LogP3.43
Rot. Bonds9

About 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide

2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide (PubChem CID 4610894) has the molecular formula C19H15ClF2N4O4S and a molecular weight of 468.87 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
PubChem CID4610894
Molecular FormulaC19H15ClF2N4O4S
Molecular Weight468.87 g/mol
Exact Mass468.05
IUPAC Name2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccc(F)cc2F)o1
InChIInChI=1S/C19H15ClF2N4O4S/c20-11-1-4-13(5-2-11)29-9-16(27)23-8-18-25-26-19(30-18)31-10-17(28)24-15-6-3-12(21)7-14(15)22/h1-7H,8-10H2,(H,23,27)(H,24,28)
InChIKeyZXJFOBXOURLQFO-UHFFFAOYSA-N
XLogP3.43
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenoxy)-N-{[5-({2-[(2-ethoxyphenyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}acetamide
CID 3240185
N-Cyclohexylcarbamoylmethyl-N-(4-fluoro-phenyl)-2-(5-phenoxymethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 647334
N-Cyclopentylcarbamoylmethyl-N-(4-fluoro-phenyl)-2-(5-phenoxymethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 652838
2-((5-((4-Chlorophenoxy)methyl)-1,3,4-oxadiazol-2-yl)thio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2155838
2-(4-chlorophenoxy)-N-[(5-{[2-(cyclohexylamino)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 3236462
2-(4-chlorophenoxy)-N-{[5-({2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}acetamide
CID 3237102
2-(4-chlorophenoxy)-N-{[5-({2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}acetamide
CID 3241392
2-(4-chlorophenoxy)-N-{[5-({2-[(2-methoxyphenyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}acetamide
CID 3242235
2-(4-chlorophenoxy)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 3573405
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 16318328
N-({5-[(2-anilino-2-oxoethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)-2-(4-chlorophenoxy)acetamide
CID 3237698
2-(4-chlorophenoxy)-N-{[5-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}acetamide
CID 4176371

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide (CID 4610894) is 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide is O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccc(F)cc2F)o1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The InChIKey is ZXJFOBXOURLQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O4S/c20-11-1-4-13(5-2-11)29-9-16(27)23-8-18-25-26-19(30-18)31-10-17(28)24-15-6-3-12(21)7-14(15)22/h1-7H,8-10H2,(H,23,27)(H,24,28).
What are the key properties of 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide has a molecular weight of 468.87 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide is sourced from PubChem (CID 4610894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).