[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid

C22H24FN3O6S — CID 162340119

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid
SMILESCc1cc(-c2scnc2NC(=O)O[C@H]2CN3CCC2CC3)ccc1F.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H20FN3O2S.C4H4O4/c1-11-8-13(2-3-14(11)19)16-17(20-10-25-16)21-18(23)24-15-9-22-6-4-12(15)5-7-22;5-3(6)1-2-4(7)8/h2-3,8,10,12,15H,4-7,9H2,1H3,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m0./s1
InChIKeyQAUGNJJNLKUIFT-YAKGRJRBSA-N
MW477.51 g/mol
LogP3.61
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid (PubChem CID 162340119) has the molecular formula C22H24FN3O6S and a molecular weight of 477.51 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid
PubChem CID162340119
Molecular FormulaC22H24FN3O6S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid
SMILESCc1cc(-c2scnc2NC(=O)O[C@H]2CN3CCC2CC3)ccc1F.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H20FN3O2S.C4H4O4/c1-11-8-13(2-3-14(11)19)16-17(20-10-25-16)21-18(23)24-15-9-22-6-4-12(15)5-7-22;5-3(6)1-2-4(7)8/h2-3,8,10,12,15H,4-7,9H2,1H3,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m0./s1
InChIKeyQAUGNJJNLKUIFT-YAKGRJRBSA-N
XLogP3.61
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.61
H-Bond Donors ≤ 53
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 [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid (CID 162340119) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid is Cc1cc(-c2scnc2NC(=O)O[C@H]2CN3CCC2CC3)ccc1F.O=C(O)/C=C/C(=O)O.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid?
The InChIKey is QAUGNJJNLKUIFT-YAKGRJRBSA-N. The full InChI is InChI=1S/C18H20FN3O2S.C4H4O4/c1-11-8-13(2-3-14(11)19)16-17(20-10-25-16)21-18(23)24-15-9-22-6-4-12(15)5-7-22;5-3(6)1-2-4(7)8/h2-3,8,10,12,15H,4-7,9H2,1H3,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m0./s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid has a molecular weight of 477.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]carbamate;(E)-but-2-enedioic acid is sourced from PubChem (CID 162340119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).