N-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C9H13F3N4OS — CID 106298007

IUPACN-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESNCC1(Nc2nc(C(F)(F)F)ns2)CCOCC1
InChIInChI=1S/C9H13F3N4OS/c10-9(11,12)6-14-7(18-16-6)15-8(5-13)1-3-17-4-2-8/h1-5,13H2,(H,14,15,16)
InChIKeyIZHNOWYDCHXPSI-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.48
Rot. Bonds3

About N-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 106298007) has the molecular formula C9H13F3N4OS and a molecular weight of 282.29 g/mol. Its IUPAC name is N-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID106298007
Molecular FormulaC9H13F3N4OS
Molecular Weight282.29 g/mol
Exact Mass282.08
IUPAC NameN-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESNCC1(Nc2nc(C(F)(F)F)ns2)CCOCC1
InChIInChI=1S/C9H13F3N4OS/c10-9(11,12)6-14-7(18-16-6)15-8(5-13)1-3-17-4-2-8/h1-5,13H2,(H,14,15,16)
InChIKeyIZHNOWYDCHXPSI-UHFFFAOYSA-N
XLogP1.48
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 106298007) is N-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is NCC1(Nc2nc(C(F)(F)F)ns2)CCOCC1.
What is the InChIKey of N-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is IZHNOWYDCHXPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4OS/c10-9(11,12)6-14-7(18-16-6)15-8(5-13)1-3-17-4-2-8/h1-5,13H2,(H,14,15,16).
What are the key properties of N-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 282.29 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)oxan-4-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106298007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).