(E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole

C21H22F3N3O5S — CID 66908959

IUPAC(E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
SMILESCN1C2CCC1CC(Oc1nnc(-c3ccc(C(F)(F)F)cc3)s1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H18F3N3OS.C4H4O4/c1-23-12-6-7-13(23)9-14(8-12)24-16-22-21-15(25-16)10-2-4-11(5-3-10)17(18,19)20;5-3(6)1-2-4(7)8/h2-5,12-14H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySXPXRXZGICJRJT-WLHGVMLRSA-N
MW485.48 g/mol
LogP3.94
Rot. Bonds5

About (E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole

(E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole (PubChem CID 66908959) has the molecular formula C21H22F3N3O5S and a molecular weight of 485.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
PubChem CID66908959
Molecular FormulaC21H22F3N3O5S
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC Name(E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
SMILESCN1C2CCC1CC(Oc1nnc(-c3ccc(C(F)(F)F)cc3)s1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H18F3N3OS.C4H4O4/c1-23-12-6-7-13(23)9-14(8-12)24-16-22-21-15(25-16)10-2-4-11(5-3-10)17(18,19)20;5-3(6)1-2-4(7)8/h2-5,12-14H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySXPXRXZGICJRJT-WLHGVMLRSA-N
XLogP3.94
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The IUPAC name of (E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole (CID 66908959) is (E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for (E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole is CN1C2CCC1CC(Oc1nnc(-c3ccc(C(F)(F)F)cc3)s1)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The InChIKey is SXPXRXZGICJRJT-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H18F3N3OS.C4H4O4/c1-23-12-6-7-13(23)9-14(8-12)24-16-22-21-15(25-16)10-2-4-11(5-3-10)17(18,19)20;5-3(6)1-2-4(7)8/h2-5,12-14H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
(E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole has a molecular weight of 485.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 66908959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).