(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one

C20H21F2N3O2S — CID 11553223

IUPAC(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C20H21F2N3O2S/c1-13(26)19(27)25-20(10-5-11-23,14-6-3-2-4-7-14)28-18(24-25)16-12-15(21)8-9-17(16)22/h2-4,6-9,12-13,26H,5,10-11,23H2,1H3/t13-,20?/m1/s1
InChIKeyXPIJDDVTGGBUNR-CRIUFTBBSA-N
MW405.47 g/mol
LogP3.17
Rot. Bonds6

About (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one

(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one (PubChem CID 11553223) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one
PubChem CID11553223
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C20H21F2N3O2S/c1-13(26)19(27)25-20(10-5-11-23,14-6-3-2-4-7-14)28-18(24-25)16-12-15(21)8-9-17(16)22/h2-4,6-9,12-13,26H,5,10-11,23H2,1H3/t13-,20?/m1/s1
InChIKeyXPIJDDVTGGBUNR-CRIUFTBBSA-N
XLogP3.17
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one (CID 11553223) is (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one is C[C@@H](O)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1.
What is the InChIKey of (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one?
The InChIKey is XPIJDDVTGGBUNR-CRIUFTBBSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-13(26)19(27)25-20(10-5-11-23,14-6-3-2-4-7-14)28-18(24-25)16-12-15(21)8-9-17(16)22/h2-4,6-9,12-13,26H,5,10-11,23H2,1H3/t13-,20?/m1/s1.
What are the key properties of (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one?
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one has a molecular weight of 405.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 11553223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).