1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid

C24H30FN3O7S — CID 118871778

IUPAC1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid
SMILESCC(C)(c1csc(-c2ccc(F)cc2)n1)N(C(=O)O)C1CN2CCC1CC2.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C20H24FN3O2S.C4H6O5/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)24(19(25)26)16-11-23-9-7-13(16)8-10-23;5-2(4(8)9)1-3(6)7/h3-6,12-13,16H,7-11H2,1-2H3,(H,25,26);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyBULPNSXQSGWABL-UHFFFAOYSA-N
MW523.58 g/mol
LogP3.17
Rot. Bonds7

About 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid

1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid (PubChem CID 118871778) has the molecular formula C24H30FN3O7S and a molecular weight of 523.58 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid
PubChem CID118871778
Molecular FormulaC24H30FN3O7S
Molecular Weight523.58 g/mol
Exact Mass523.18
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid
SMILESCC(C)(c1csc(-c2ccc(F)cc2)n1)N(C(=O)O)C1CN2CCC1CC2.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C20H24FN3O2S.C4H6O5/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)24(19(25)26)16-11-23-9-7-13(16)8-10-23;5-2(4(8)9)1-3(6)7/h3-6,12-13,16H,7-11H2,1-2H3,(H,25,26);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyBULPNSXQSGWABL-UHFFFAOYSA-N
XLogP3.17
TPSA151.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid (CID 118871778) is 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid is CC(C)(c1csc(-c2ccc(F)cc2)n1)N(C(=O)O)C1CN2CCC1CC2.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid?
The InChIKey is BULPNSXQSGWABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2S.C4H6O5/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)24(19(25)26)16-11-23-9-7-13(16)8-10-23;5-2(4(8)9)1-3(6)7/h3-6,12-13,16H,7-11H2,1-2H3,(H,25,26);2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid?
1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid has a molecular weight of 523.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid is sourced from PubChem (CID 118871778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).