(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride

C20H22ClF2N3O2S — CID 68548022

IUPAC(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
SMILESCO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCN)c1ccccc1.Cl
InChIInChI=1S/C20H21F2N3O2S.ClH/c1-13(27-2)19(26)25-20(10-11-23,14-6-4-3-5-7-14)28-18(24-25)16-12-15(21)8-9-17(16)22;/h3-9,12-13H,10-11,23H2,1-2H3;1H/t13-,20?;/m0./s1
InChIKeyDILHVCBMZVLCRG-MZEXVYEGSA-N
MW441.93 g/mol
LogP3.86
Rot. Bonds6

About (2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride

(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride (PubChem CID 68548022) has the molecular formula C20H22ClF2N3O2S and a molecular weight of 441.93 g/mol. Its IUPAC name is (2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
PubChem CID68548022
Molecular FormulaC20H22ClF2N3O2S
Molecular Weight441.93 g/mol
Exact Mass441.11
IUPAC Name(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
SMILESCO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCN)c1ccccc1.Cl
InChIInChI=1S/C20H21F2N3O2S.ClH/c1-13(27-2)19(26)25-20(10-11-23,14-6-4-3-5-7-14)28-18(24-25)16-12-15(21)8-9-17(16)22;/h3-9,12-13H,10-11,23H2,1-2H3;1H/t13-,20?;/m0./s1
InChIKeyDILHVCBMZVLCRG-MZEXVYEGSA-N
XLogP3.86
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
CID 123413427
2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
CID 86639130
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
CID 86639129
N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide
CID 67215158
N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide
CID 59192990
N'-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl-methylamino]ethanimidamide
CID 68546538
1-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
CID 87495403
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
CID 11690595
(2S)-1-[5-(2,5-difluorophenyl)-2-(6-fluoro-3-iminohexyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 157247159
tert-butyl 2-[1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetate
CID 69492915
(2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 68545660

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride?
The IUPAC name of (2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride (CID 68548022) is (2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride.
What is the SMILES notation for (2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride?
The canonical SMILES for (2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride is CO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCN)c1ccccc1.Cl.
What is the InChIKey of (2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride?
The InChIKey is DILHVCBMZVLCRG-MZEXVYEGSA-N. The full InChI is InChI=1S/C20H21F2N3O2S.ClH/c1-13(27-2)19(26)25-20(10-11-23,14-6-4-3-5-7-14)28-18(24-25)16-12-15(21)8-9-17(16)22;/h3-9,12-13H,10-11,23H2,1-2H3;1H/t13-,20?;/m0./s1.
What are the key properties of (2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride?
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride has a molecular weight of 441.93 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride is sourced from PubChem (CID 68548022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).