N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C11H12F3N5O2S — CID 122156200

IUPACN-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCc1noc([C@@H]2CC[C@H](CNc3nc(C(F)(F)F)ns3)O2)n1
InChIInChI=1S/C11H12F3N5O2S/c1-5-16-8(21-18-5)7-3-2-6(20-7)4-15-10-17-9(19-22-10)11(12,13)14/h6-7H,2-4H2,1H3,(H,15,17,19)/t6-,7+/m1/s1
InChIKeyJNTRRFUIFRYQAB-RQJHMYQMSA-N
MW335.31 g/mol
LogP2.58
Rot. Bonds4

About N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 122156200) has the molecular formula C11H12F3N5O2S and a molecular weight of 335.31 g/mol. Its IUPAC name is N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID122156200
Molecular FormulaC11H12F3N5O2S
Molecular Weight335.31 g/mol
Exact Mass335.07
IUPAC NameN-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCc1noc([C@@H]2CC[C@H](CNc3nc(C(F)(F)F)ns3)O2)n1
InChIInChI=1S/C11H12F3N5O2S/c1-5-16-8(21-18-5)7-3-2-6(20-7)4-15-10-17-9(19-22-10)11(12,13)14/h6-7H,2-4H2,1H3,(H,15,17,19)/t6-,7+/m1/s1
InChIKeyJNTRRFUIFRYQAB-RQJHMYQMSA-N
XLogP2.58
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 122156200) is N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is Cc1noc([C@@H]2CC[C@H](CNc3nc(C(F)(F)F)ns3)O2)n1.
What is the InChIKey of N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is JNTRRFUIFRYQAB-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H12F3N5O2S/c1-5-16-8(21-18-5)7-3-2-6(20-7)4-15-10-17-9(19-22-10)11(12,13)14/h6-7H,2-4H2,1H3,(H,15,17,19)/t6-,7+/m1/s1.
What are the key properties of N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 335.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 122156200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).