(2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol

C11H18F3N3O2S — CID 111976999

IUPAC(2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESCC(C)c1nsc(N(CCC(F)(F)F)C[C@H](O)CO)n1
InChIInChI=1S/C11H18F3N3O2S/c1-7(2)9-15-10(20-16-9)17(5-8(19)6-18)4-3-11(12,13)14/h7-8,18-19H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyZQCYLIUWMWAKNX-QMMMGPOBSA-N
MW313.35 g/mol
LogP1.77
Rot. Bonds7

About (2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol

(2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol (PubChem CID 111976999) has the molecular formula C11H18F3N3O2S and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
PubChem CID111976999
Molecular FormulaC11H18F3N3O2S
Molecular Weight313.35 g/mol
Exact Mass313.11
IUPAC Name(2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESCC(C)c1nsc(N(CCC(F)(F)F)C[C@H](O)CO)n1
InChIInChI=1S/C11H18F3N3O2S/c1-7(2)9-15-10(20-16-9)17(5-8(19)6-18)4-3-11(12,13)14/h7-8,18-19H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyZQCYLIUWMWAKNX-QMMMGPOBSA-N
XLogP1.77
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-1-(3-ethyl-1,2,4-thiadiazol-5-yl)pyrrolidine-3,4-diol
CID 75435506
2-[Propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305679
1-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-2-ol
CID 107305690
[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholin-2-yl]methanol
CID 107305723
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol
CID 107305730
4-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-ol
CID 107305734
[6,6-Dimethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholin-2-yl]methanol
CID 107305743
[6-Methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholin-2-yl]methanol
CID 107305754
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3,4-diol
CID 107305757
2-[2,2-Difluoroethyl-(3-ethyl-1,2,4-thiadiazol-5-yl)amino]ethanol
CID 107484110
2-[2,2-Difluoroethyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethanol
CID 107484111
2-[(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-(2,2-difluoroethyl)amino]ethanol
CID 107484238

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol (CID 111976999) is (2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol is CC(C)c1nsc(N(CCC(F)(F)F)C[C@H](O)CO)n1.
What is the InChIKey of (2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The InChIKey is ZQCYLIUWMWAKNX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18F3N3O2S/c1-7(2)9-15-10(20-16-9)17(5-8(19)6-18)4-3-11(12,13)14/h7-8,18-19H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
(2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol has a molecular weight of 313.35 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol is sourced from PubChem (CID 111976999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).