bis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate

C44H50F2N6O7S2 — CID 118871777

IUPACbis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate
SMILESCC(C)(c1csc(-c2ccc(F)cc2)n1)N(C(=O)OC(=O)CC(O)C(=O)OC(=O)N(C1CN2CCC1CC2)C(C)(C)c1csc(-c2ccc(F)cc2)n1)C1CN2CCC1CC2
InChIInChI=1S/C44H50F2N6O7S2/c1-43(2,35-24-60-38(47-35)28-5-9-30(45)10-6-28)51(32-22-49-17-13-26(32)14-18-49)41(56)58-37(54)21-34(53)40(55)59-42(57)52(33-23-50-19-15-27(33)16-20-50)44(3,4)36-25-61-39(48-36)29-7-11-31(46)12-8-29/h5-12,24-27,32-34,53H,13-23H2,1-4H3
InChIKeyKCNZAOYKZQLSGJ-UHFFFAOYSA-N
MW877.05 g/mol
LogP7.25
Rot. Bonds11

About bis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate

bis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate (PubChem CID 118871777) has the molecular formula C44H50F2N6O7S2 and a molecular weight of 877.05 g/mol. Its IUPAC name is bis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate
PubChem CID118871777
Molecular FormulaC44H50F2N6O7S2
Molecular Weight877.05 g/mol
Exact Mass876.32
IUPAC Namebis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate
SMILESCC(C)(c1csc(-c2ccc(F)cc2)n1)N(C(=O)OC(=O)CC(O)C(=O)OC(=O)N(C1CN2CCC1CC2)C(C)(C)c1csc(-c2ccc(F)cc2)n1)C1CN2CCC1CC2
InChIInChI=1S/C44H50F2N6O7S2/c1-43(2,35-24-60-38(47-35)28-5-9-30(45)10-6-28)51(32-22-49-17-13-26(32)14-18-49)41(56)58-37(54)21-34(53)40(55)59-42(57)52(33-23-50-19-15-27(33)16-20-50)44(3,4)36-25-61-39(48-36)29-7-11-31(46)12-8-29/h5-12,24-27,32-34,53H,13-23H2,1-4H3
InChIKeyKCNZAOYKZQLSGJ-UHFFFAOYSA-N
XLogP7.25
TPSA145.71 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.05
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate?
The IUPAC name of bis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate (CID 118871777) is bis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate.
What is the SMILES notation for bis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate?
The canonical SMILES for bis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate is CC(C)(c1csc(-c2ccc(F)cc2)n1)N(C(=O)OC(=O)CC(O)C(=O)OC(=O)N(C1CN2CCC1CC2)C(C)(C)c1csc(-c2ccc(F)cc2)n1)C1CN2CCC1CC2.
What is the InChIKey of bis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate?
The InChIKey is KCNZAOYKZQLSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F2N6O7S2/c1-43(2,35-24-60-38(47-35)28-5-9-30(45)10-6-28)51(32-22-49-17-13-26(32)14-18-49)41(56)58-37(54)21-34(53)40(55)59-42(57)52(33-23-50-19-15-27(33)16-20-50)44(3,4)36-25-61-39(48-36)29-7-11-31(46)12-8-29/h5-12,24-27,32-34,53H,13-23H2,1-4H3.
What are the key properties of bis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate?
bis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate has a molecular weight of 877.05 g/mol, XLogP of 7.25, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamoyl] 2-hydroxybutanedioate is sourced from PubChem (CID 118871777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).