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

C11H16F3N3O2S — CID 111977001

IUPAC(2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESOC[C@@H](O)CN(CCC(F)(F)F)c1nc(C2CC2)ns1
InChIInChI=1S/C11H16F3N3O2S/c12-11(13,14)3-4-17(5-8(19)6-18)10-15-9(16-20-10)7-1-2-7/h7-8,18-19H,1-6H2/t8-/m0/s1
InChIKeyBXWXWERLOHPBCW-QMMMGPOBSA-N
MW311.33 g/mol
LogP1.53
Rot. Bonds7

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

(2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol (PubChem CID 111977001) has the molecular formula C11H16F3N3O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is (2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
PubChem CID111977001
Molecular FormulaC11H16F3N3O2S
Molecular Weight311.33 g/mol
Exact Mass311.09
IUPAC Name(2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESOC[C@@H](O)CN(CCC(F)(F)F)c1nc(C2CC2)ns1
InChIInChI=1S/C11H16F3N3O2S/c12-11(13,14)3-4-17(5-8(19)6-18)10-15-9(16-20-10)7-1-2-7/h7-8,18-19H,1-6H2/t8-/m0/s1
InChIKeyBXWXWERLOHPBCW-QMMMGPOBSA-N
XLogP1.53
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol with MolForge

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Related Compounds

(3R,4S)-1-(3-ethyl-1,2,4-thiadiazol-5-yl)pyrrolidine-3,4-diol
CID 75435506
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3,4-diol
CID 107305757
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
2-[(3-Propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484411
(2S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 111976999
1-(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 113251658
1-Methoxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-2-ol
CID 113944085
2-[(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 113964937
3-[(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-(2-hydroxyethyl)amino]propan-1-ol
CID 71860364
1-[(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]propan-2-ol
CID 65274773
2-[(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-(2-hydroxyethyl)amino]ethanol
CID 65274881

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol (CID 111977001) is (2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol is OC[C@@H](O)CN(CCC(F)(F)F)c1nc(C2CC2)ns1.
What is the InChIKey of (2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The InChIKey is BXWXWERLOHPBCW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16F3N3O2S/c12-11(13,14)3-4-17(5-8(19)6-18)10-15-9(16-20-10)7-1-2-7/h7-8,18-19H,1-6H2/t8-/m0/s1.
What are the key properties of (2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
(2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol has a molecular weight of 311.33 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(3,3,3-trifluoropropyl)amino]propane-1,2-diol is sourced from PubChem (CID 111977001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).