(3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid

C20H26FN3O2S — CID 161434576

IUPAC(3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid
SMILESCC(C)(N[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1.O=CO
InChIInChI=1S/C19H24FN3S.CH2O2/c1-19(2,22-16-11-23-9-7-13(16)8-10-23)17-12-24-18(21-17)14-3-5-15(20)6-4-14;2-1-3/h3-6,12-13,16,22H,7-11H2,1-2H3;1H,(H,2,3)/t16-;/m1./s1
InChIKeyVYLXUURRYHOLQE-PKLMIRHRSA-N
MW391.51 g/mol
LogP3.57
Rot. Bonds4

About (3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid

(3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid (PubChem CID 161434576) has the molecular formula C20H26FN3O2S and a molecular weight of 391.51 g/mol. Its IUPAC name is (3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid.

Molecular Properties

Compound Name(3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid
PubChem CID161434576
Molecular FormulaC20H26FN3O2S
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name(3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid
SMILESCC(C)(N[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1.O=CO
InChIInChI=1S/C19H24FN3S.CH2O2/c1-19(2,22-16-11-23-9-7-13(16)8-10-23)17-12-24-18(21-17)14-3-5-15(20)6-4-14;2-1-3/h3-6,12-13,16,22H,7-11H2,1-2H3;1H,(H,2,3)/t16-;/m1./s1
InChIKeyVYLXUURRYHOLQE-PKLMIRHRSA-N
XLogP3.57
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]formamide
CID 123981436
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate
CID 142795336
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate
CID 157486388
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
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
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 23599504
1-azabicyclo[3.2.2]nonan-4-yl N-[2-[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]propan-2-yl]carbamate
CID 140681860
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119395928
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-N-methylacetamide
CID 43407890
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[5-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]ethanone;formic acid
CID 161315198
4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate
CID 123318384
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434177

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid?
The IUPAC name of (3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid (CID 161434576) is (3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid.
What is the SMILES notation for (3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid?
The canonical SMILES for (3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid is CC(C)(N[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1.O=CO.
What is the InChIKey of (3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid?
The InChIKey is VYLXUURRYHOLQE-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H24FN3S.CH2O2/c1-19(2,22-16-11-23-9-7-13(16)8-10-23)17-12-24-18(21-17)14-3-5-15(20)6-4-14;2-1-3/h3-6,12-13,16,22H,7-11H2,1-2H3;1H,(H,2,3)/t16-;/m1./s1.
What are the key properties of (3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid?
(3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid has a molecular weight of 391.51 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;formic acid is sourced from PubChem (CID 161434576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).