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

C21H22F3N3O5S — CID 67153023

IUPAC(E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
SMILESCN1C2CCC1CC(Oc1nnc(-c3cccc(C(F)(F)F)c3)s1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H18F3N3OS.C4H4O4/c1-23-12-5-6-13(23)9-14(8-12)24-16-22-21-15(25-16)10-3-2-4-11(7-10)17(18,19)20;5-3(6)1-2-4(7)8/h2-4,7,12-14H,5-6,8-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPZXCZYQLVHNQLZ-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-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole

(E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole (PubChem CID 67153023) 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-[3-(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-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
PubChem CID67153023
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-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
SMILESCN1C2CCC1CC(Oc1nnc(-c3cccc(C(F)(F)F)c3)s1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H18F3N3OS.C4H4O4/c1-23-12-5-6-13(23)9-14(8-12)24-16-22-21-15(25-16)10-3-2-4-11(7-10)17(18,19)20;5-3(6)1-2-4(7)8/h2-4,7,12-14H,5-6,8-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPZXCZYQLVHNQLZ-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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Related Compounds

(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
2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
CID 66908971
(E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 66932832
(E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 158852236
(E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 66932882
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 171949810
acetic acid;cis-(1S,3R)-3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]cyclopentan-1-ol
CID 155972389
2-cyclopropyl-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
CID 126954273
[2-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(trifluoromethyl)phenoxy]phosphane
CID 71095167
[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 14091198
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate
CID 155040367
methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate
CID 66939699

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-[3-(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-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole (CID 67153023) is (E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[3-(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-[3-(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-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole is CN1C2CCC1CC(Oc1nnc(-c3cccc(C(F)(F)F)c3)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-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The InChIKey is PZXCZYQLVHNQLZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H18F3N3OS.C4H4O4/c1-23-12-5-6-13(23)9-14(8-12)24-16-22-21-15(25-16)10-3-2-4-11(7-10)17(18,19)20;5-3(6)1-2-4(7)8/h2-4,7,12-14H,5-6,8-9H2,1H3;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-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
(E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[3-(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-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 67153023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).