1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride

C18H21ClFN3O2S — CID 162311606

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride
SMILESCl.O=C(Nc1ncsc1-c1ccc(F)cc1)OCC12CCN(CC1)CC2
InChIInChI=1S/C18H20FN3O2S.ClH/c19-14-3-1-13(2-4-14)15-16(20-12-25-15)21-17(23)24-11-18-5-8-22(9-6-18)10-7-18;/h1-4,12H,5-11H2,(H,21,23);1H
InChIKeyZGHNBGRZFRXWMV-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.41
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride

1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride (PubChem CID 162311606) has the molecular formula C18H21ClFN3O2S and a molecular weight of 397.90 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride
PubChem CID162311606
Molecular FormulaC18H21ClFN3O2S
Molecular Weight397.90 g/mol
Exact Mass397.10
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride
SMILESCl.O=C(Nc1ncsc1-c1ccc(F)cc1)OCC12CCN(CC1)CC2
InChIInChI=1S/C18H20FN3O2S.ClH/c19-14-3-1-13(2-4-14)15-16(20-12-25-15)21-17(23)24-11-18-5-8-22(9-6-18)10-7-18;/h1-4,12H,5-11H2,(H,21,23);1H
InChIKeyZGHNBGRZFRXWMV-UHFFFAOYSA-N
XLogP4.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride (CID 162311606) is 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride is Cl.O=C(Nc1ncsc1-c1ccc(F)cc1)OCC12CCN(CC1)CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride?
The InChIKey is ZGHNBGRZFRXWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S.ClH/c19-14-3-1-13(2-4-14)15-16(20-12-25-15)21-17(23)24-11-18-5-8-22(9-6-18)10-7-18;/h1-4,12H,5-11H2,(H,21,23);1H.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride?
1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride has a molecular weight of 397.90 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate;hydrochloride is sourced from PubChem (CID 162311606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).