oxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide

C19H16F3N5O6S — CID 71784146

IUPACoxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide
SMILESO=C(CN1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1)Nc1nccs1.O=C(O)C(=O)O
InChIInChI=1S/C17H14F3N5O2S.C2H2O4/c18-17(19,20)12-3-1-2-10(6-12)14-23-15(27-24-14)11-7-25(8-11)9-13(26)22-16-21-4-5-28-16;3-1(4)2(5)6/h1-6,11H,7-9H2,(H,21,22,26);(H,3,4)(H,5,6)
InChIKeyLDQWXFKDBOQTGB-UHFFFAOYSA-N
MW499.43 g/mol
LogP2.41
Rot. Bonds5

About oxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide

oxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide (PubChem CID 71784146) has the molecular formula C19H16F3N5O6S and a molecular weight of 499.43 g/mol. Its IUPAC name is oxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide.

Molecular Properties

Compound Nameoxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide
PubChem CID71784146
Molecular FormulaC19H16F3N5O6S
Molecular Weight499.43 g/mol
Exact Mass499.08
IUPAC Nameoxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide
SMILESO=C(CN1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1)Nc1nccs1.O=C(O)C(=O)O
InChIInChI=1S/C17H14F3N5O2S.C2H2O4/c18-17(19,20)12-3-1-2-10(6-12)14-23-15(27-24-14)11-7-25(8-11)9-13(26)22-16-21-4-5-28-16;3-1(4)2(5)6/h1-6,11H,7-9H2,(H,21,22,26);(H,3,4)(H,5,6)
InChIKeyLDQWXFKDBOQTGB-UHFFFAOYSA-N
XLogP2.41
TPSA158.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide?
The IUPAC name of oxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide (CID 71784146) is oxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide.
What is the SMILES notation for oxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide?
The canonical SMILES for oxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide is O=C(CN1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1)Nc1nccs1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide?
The InChIKey is LDQWXFKDBOQTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2S.C2H2O4/c18-17(19,20)12-3-1-2-10(6-12)14-23-15(27-24-14)11-7-25(8-11)9-13(26)22-16-21-4-5-28-16;3-1(4)2(5)6/h1-6,11H,7-9H2,(H,21,22,26);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide?
oxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide has a molecular weight of 499.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;N-(1,3-thiazol-2-yl)-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide is sourced from PubChem (CID 71784146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).