2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H10F3N3O3S — CID 79262974

IUPAC2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1nnc(-c2cccs2)o1)CC(F)(F)F
InChIInChI=1S/C11H10F3N3O3S/c12-11(13,14)6-17(5-9(18)19)4-8-15-16-10(20-8)7-2-1-3-21-7/h1-3H,4-6H2,(H,18,19)
InChIKeyFJUCMSYTBDTXCZ-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.25
Rot. Bonds6

About 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262974) has the molecular formula C11H10F3N3O3S and a molecular weight of 321.28 g/mol. Its IUPAC name is 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262974
Molecular FormulaC11H10F3N3O3S
Molecular Weight321.28 g/mol
Exact Mass321.04
IUPAC Name2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1nnc(-c2cccs2)o1)CC(F)(F)F
InChIInChI=1S/C11H10F3N3O3S/c12-11(13,14)6-17(5-9(18)19)4-8-15-16-10(20-8)7-2-1-3-21-7/h1-3H,4-6H2,(H,18,19)
InChIKeyFJUCMSYTBDTXCZ-UHFFFAOYSA-N
XLogP2.25
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262974) is 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(Cc1nnc(-c2cccs2)o1)CC(F)(F)F.
What is the InChIKey of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is FJUCMSYTBDTXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3S/c12-11(13,14)6-17(5-9(18)19)4-8-15-16-10(20-8)7-2-1-3-21-7/h1-3H,4-6H2,(H,18,19).
What are the key properties of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 321.28 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).