3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine

C20H20F2N4S2 — CID 11959751

IUPAC3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESNCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C1=NCCS1
InChIInChI=1S/C20H20F2N4S2/c21-15-7-8-17(22)16(13-15)18-25-26(19-24-11-12-27-19)20(28-18,9-4-10-23)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12,23H2
InChIKeyCULOKSDPHIJLER-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.37
Rot. Bonds5

About 3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine

3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 11959751) has the molecular formula C20H20F2N4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID11959751
Molecular FormulaC20H20F2N4S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESNCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C1=NCCS1
InChIInChI=1S/C20H20F2N4S2/c21-15-7-8-17(22)16(13-15)18-25-26(19-24-11-12-27-19)20(28-18,9-4-10-23)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12,23H2
InChIKeyCULOKSDPHIJLER-UHFFFAOYSA-N
XLogP4.37
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 11959751) is 3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine is NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C1=NCCS1.
What is the InChIKey of 3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is CULOKSDPHIJLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4S2/c21-15-7-8-17(22)16(13-15)18-25-26(19-24-11-12-27-19)20(28-18,9-4-10-23)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12,23H2.
What are the key properties of 3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine?
3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 418.54 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-difluorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 11959751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).