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

C21H23F2N3O2S — CID 11495436

IUPAC(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxybutan-1-one
SMILESCC[C@@H](O)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C21H23F2N3O2S/c1-2-18(27)20(28)26-21(11-6-12-24,14-7-4-3-5-8-14)29-19(25-26)16-13-15(22)9-10-17(16)23/h3-5,7-10,13,18,27H,2,6,11-12,24H2,1H3/t18-,21?/m1/s1
InChIKeyXBWDDRWBRPHXMA-ITUIMRKVSA-N
MW419.50 g/mol
LogP3.56
Rot. Bonds7

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

(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxybutan-1-one (PubChem CID 11495436) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxybutan-1-one.

Molecular Properties

Compound Name(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxybutan-1-one
PubChem CID11495436
Molecular FormulaC21H23F2N3O2S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxybutan-1-one
SMILESCC[C@@H](O)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C21H23F2N3O2S/c1-2-18(27)20(28)26-21(11-6-12-24,14-7-4-3-5-8-14)29-19(25-26)16-13-15(22)9-10-17(16)23/h3-5,7-10,13,18,27H,2,6,11-12,24H2,1H3/t18-,21?/m1/s1
InChIKeyXBWDDRWBRPHXMA-ITUIMRKVSA-N
XLogP3.56
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.56
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-hydroxybutan-1-one?
The IUPAC name of (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxybutan-1-one (CID 11495436) is (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxybutan-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-hydroxybutan-1-one?
The canonical SMILES for (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxybutan-1-one is CC[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-hydroxybutan-1-one?
The InChIKey is XBWDDRWBRPHXMA-ITUIMRKVSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c1-2-18(27)20(28)26-21(11-6-12-24,14-7-4-3-5-8-14)29-19(25-26)16-13-15(22)9-10-17(16)23/h3-5,7-10,13,18,27H,2,6,11-12,24H2,1H3/t18-,21?/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-hydroxybutan-1-one?
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxybutan-1-one has a molecular weight of 419.50 g/mol, XLogP of 3.56, 7 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-hydroxybutan-1-one is sourced from PubChem (CID 11495436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).