(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

C25H31F2N3O2S — CID 70844900

IUPAC(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
SMILESCC[C@H](CCN)[C@]1(c2cc(F)ccc2C)SC(c2cc(C)ccc2F)=NN1C(=O)[C@H](C)OC
InChIInChI=1S/C25H31F2N3O2S/c1-6-18(11-12-28)25(21-14-19(26)9-8-16(21)3)30(24(31)17(4)32-5)29-23(33-25)20-13-15(2)7-10-22(20)27/h7-10,13-14,17-18H,6,11-12,28H2,1-5H3/t17-,18+,25+/m0/s1
InChIKeySSTBPYXUXOBRPZ-YYULODDRSA-N
MW475.61 g/mol
LogP5.08
Rot. Bonds8

About (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

(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 (PubChem CID 70844900) has the molecular formula C25H31F2N3O2S and a molecular weight of 475.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70844900
Molecular FormulaC25H31F2N3O2S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Name(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
SMILESCC[C@H](CCN)[C@]1(c2cc(F)ccc2C)SC(c2cc(C)ccc2F)=NN1C(=O)[C@H](C)OC
InChIInChI=1S/C25H31F2N3O2S/c1-6-18(11-12-28)25(21-14-19(26)9-8-16(21)3)30(24(31)17(4)32-5)29-23(33-25)20-13-15(2)7-10-22(20)27/h7-10,13-14,17-18H,6,11-12,28H2,1-5H3/t17-,18+,25+/m0/s1
InChIKeySSTBPYXUXOBRPZ-YYULODDRSA-N
XLogP5.08
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
ethyl 5-(2,5-difluorophenyl)-2-[(3R)-hexan-3-yl]-2-(2-methylphenyl)-1,3,4-thiadiazole-3-carboxylate
CID 143891234
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
CID 123413427
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
CID 86639129
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide
CID 67215158
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide
CID 68976784
2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
CID 86639130
(2S)-1-[(2R,3'S)-5-(2,5-difluorophenyl)-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one
CID 58274896
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
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
CID 11690595

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](CCN)[C@]1(c2cc(F)ccc2C)SC(c2cc(C)ccc2F)=NN1C(=O)[C@H](C)OC.
What is the InChIKey of (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?
The InChIKey is SSTBPYXUXOBRPZ-YYULODDRSA-N. The full InChI is InChI=1S/C25H31F2N3O2S/c1-6-18(11-12-28)25(21-14-19(26)9-8-16(21)3)30(24(31)17(4)32-5)29-23(33-25)20-13-15(2)7-10-22(20)27/h7-10,13-14,17-18H,6,11-12,28H2,1-5H3/t17-,18+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.61 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70844900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).