(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one

C21H20F5N3O2S — CID 11561922

IUPAC(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one
SMILESC[C@H](OC(F)(F)F)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C21H20F5N3O2S/c1-13(31-21(24,25)26)19(30)29-20(10-5-11-27,14-6-3-2-4-7-14)32-18(28-29)16-12-15(22)8-9-17(16)23/h2-4,6-9,12-13H,5,10-11,27H2,1H3/t13-,20?/m0/s1
InChIKeyAEWNLWBUDWCCRG-SZQRVLIRSA-N
MW473.47 g/mol
LogP4.72
Rot. Bonds7

About (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one

(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one (PubChem CID 11561922) has the molecular formula C21H20F5N3O2S and a molecular weight of 473.47 g/mol. Its IUPAC name is (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one
PubChem CID11561922
Molecular FormulaC21H20F5N3O2S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Name(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one
SMILESC[C@H](OC(F)(F)F)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C21H20F5N3O2S/c1-13(31-21(24,25)26)19(30)29-20(10-5-11-27,14-6-3-2-4-7-14)32-18(28-29)16-12-15(22)8-9-17(16)23/h2-4,6-9,12-13H,5,10-11,27H2,1H3/t13-,20?/m0/s1
InChIKeyAEWNLWBUDWCCRG-SZQRVLIRSA-N
XLogP4.72
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one?
The IUPAC name of (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one (CID 11561922) is (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one?
The canonical SMILES for (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one is C[C@H](OC(F)(F)F)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1.
What is the InChIKey of (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one?
The InChIKey is AEWNLWBUDWCCRG-SZQRVLIRSA-N. The full InChI is InChI=1S/C21H20F5N3O2S/c1-13(31-21(24,25)26)19(30)29-20(10-5-11-27,14-6-3-2-4-7-14)32-18(28-29)16-12-15(22)8-9-17(16)23/h2-4,6-9,12-13H,5,10-11,27H2,1H3/t13-,20?/m0/s1.
What are the key properties of (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one?
(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one has a molecular weight of 473.47 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one is sourced from PubChem (CID 11561922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).