3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C16H14F3N3O2S — CID 27056852

IUPAC3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCN(Cc1ccc(C(F)(F)F)cc1)Cn1nc(-c2cccs2)oc1=O
InChIInChI=1S/C16H14F3N3O2S/c1-21(9-11-4-6-12(7-5-11)16(17,18)19)10-22-15(23)24-14(20-22)13-3-2-8-25-13/h2-8H,9-10H2,1H3
InChIKeyFWZUYOSDRWNMOW-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.67
Rot. Bonds5

About 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 27056852) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID27056852
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCN(Cc1ccc(C(F)(F)F)cc1)Cn1nc(-c2cccs2)oc1=O
InChIInChI=1S/C16H14F3N3O2S/c1-21(9-11-4-6-12(7-5-11)16(17,18)19)10-22-15(23)24-14(20-22)13-3-2-8-25-13/h2-8H,9-10H2,1H3
InChIKeyFWZUYOSDRWNMOW-UHFFFAOYSA-N
XLogP3.67
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 27056852) is 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is CN(Cc1ccc(C(F)(F)F)cc1)Cn1nc(-c2cccs2)oc1=O.
What is the InChIKey of 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is FWZUYOSDRWNMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-21(9-11-4-6-12(7-5-11)16(17,18)19)10-22-15(23)24-14(20-22)13-3-2-8-25-13/h2-8H,9-10H2,1H3.
What are the key properties of 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 369.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 27056852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).