ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate

C24H28F2N2O2S — CID 143891234

IUPACethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate
SMILESCCC[C@@H](CC)C1(c2ccccc2C)SC(c2cc(F)ccc2F)=NN1C(=O)OCC
InChIInChI=1S/C24H28F2N2O2S/c1-5-10-17(6-2)24(20-12-9-8-11-16(20)4)28(23(29)30-7-3)27-22(31-24)19-15-18(25)13-14-21(19)26/h8-9,11-15,17H,5-7,10H2,1-4H3/t17-,24?/m1/s1
InChIKeyWPEHNZFGDYZDDB-BPNWFJGMSA-N
MW446.56 g/mol
LogP6.82
Rot. Bonds7

About ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate

ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate (PubChem CID 143891234) has the molecular formula C24H28F2N2O2S and a molecular weight of 446.56 g/mol. Its IUPAC name is ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate
PubChem CID143891234
Molecular FormulaC24H28F2N2O2S
Molecular Weight446.56 g/mol
Exact Mass446.18
IUPAC Nameethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate
SMILESCCC[C@@H](CC)C1(c2ccccc2C)SC(c2cc(F)ccc2F)=NN1C(=O)OCC
InChIInChI=1S/C24H28F2N2O2S/c1-5-10-17(6-2)24(20-12-9-8-11-16(20)4)28(23(29)30-7-3)27-22(31-24)19-15-18(25)13-14-21(19)26/h8-9,11-15,17H,5-7,10H2,1-4H3/t17-,24?/m1/s1
InChIKeyWPEHNZFGDYZDDB-BPNWFJGMSA-N
XLogP6.82
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone
CID 70951595
(2S)-1-[(2R)-2-[(3R)-1-aminopentan-3-yl]-5-(2-fluoro-5-methylphenyl)-2-(5-fluoro-2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 70844900
1-[(3R)-5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]ethanone
CID 58274814
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
CID 11690595
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-2H-1-benzofuran]-3-yl]ethanone
CID 42633458
1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 58274970
ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate
CID 91068236
1-[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-2-hydroxypropan-1-one
CID 76751949
1-[(2S,3'S)-3'-(aminomethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70844953
1-[(2S)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58274940
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58274876
1-[(2R)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58274963

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate (CID 143891234) is ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate is CCC[C@@H](CC)C1(c2ccccc2C)SC(c2cc(F)ccc2F)=NN1C(=O)OCC.
What is the InChIKey of ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate?
The InChIKey is WPEHNZFGDYZDDB-BPNWFJGMSA-N. The full InChI is InChI=1S/C24H28F2N2O2S/c1-5-10-17(6-2)24(20-12-9-8-11-16(20)4)28(23(29)30-7-3)27-22(31-24)19-15-18(25)13-14-21(19)26/h8-9,11-15,17H,5-7,10H2,1-4H3/t17-,24?/m1/s1.
What are the key properties of ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate?
ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate has a molecular weight of 446.56 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 143891234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).