1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone

C23H27F2N3O2S — CID 70951595

IUPAC1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone
SMILESCC[C@@H](CCN)[C@@]1(c2ccccc2C)SC(c2cc(F)ccc2F)=NN1C(=O)COC
InChIInChI=1S/C23H27F2N3O2S/c1-4-16(11-12-26)23(19-8-6-5-7-15(19)2)28(21(29)14-30-3)27-22(31-23)18-13-17(24)9-10-20(18)25/h5-10,13,16H,4,11-12,14,26H2,1-3H3/t16-,23-/m0/s1
InChIKeyKWUFNSRFLRQDAF-HJPURHCSSA-N
MW447.55 g/mol
LogP4.38
Rot. Bonds8

About 1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone

1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone (PubChem CID 70951595) has the molecular formula C23H27F2N3O2S and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone
PubChem CID70951595
Molecular FormulaC23H27F2N3O2S
Molecular Weight447.55 g/mol
Exact Mass447.18
IUPAC Name1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone
SMILESCC[C@@H](CCN)[C@@]1(c2ccccc2C)SC(c2cc(F)ccc2F)=NN1C(=O)COC
InChIInChI=1S/C23H27F2N3O2S/c1-4-16(11-12-26)23(19-8-6-5-7-15(19)2)28(21(29)14-30-3)27-22(31-23)18-13-17(24)9-10-20(18)25/h5-10,13,16H,4,11-12,14,26H2,1-3H3/t16-,23-/m0/s1
InChIKeyKWUFNSRFLRQDAF-HJPURHCSSA-N
XLogP4.38
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate
CID 143891234
(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
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
CID 11690595
[2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite
CID 71020014
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 71019957
1-[(3R)-5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]ethanone
CID 58274814
1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one
CID 67214883
1-[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-2-hydroxypropan-1-one
CID 76751949
3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine
CID 68507562
4-amino-1-[(2R)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]butan-1-one
CID 58274925
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone?
The IUPAC name of 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) is 1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone is CC[C@@H](CCN)[C@@]1(c2ccccc2C)SC(c2cc(F)ccc2F)=NN1C(=O)COC.
What is the InChIKey of 1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone?
The InChIKey is KWUFNSRFLRQDAF-HJPURHCSSA-N. The full InChI is InChI=1S/C23H27F2N3O2S/c1-4-16(11-12-26)23(19-8-6-5-7-15(19)2)28(21(29)14-30-3)27-22(31-23)18-13-17(24)9-10-20(18)25/h5-10,13,16H,4,11-12,14,26H2,1-3H3/t16-,23-/m0/s1.
What are the key properties of 1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone?
1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone has a molecular weight of 447.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3S)-1-aminopentan-3-yl]-5-(2,5-difluorophenyl)-2-(2-methylphenyl)-1,3,4-thiadiazol-3-yl]-2-methoxyethanone is sourced from PubChem (CID 70951595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).