1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate

C19H22FN3O2S — CID 59291350

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate
SMILESO=C(Nc1nc(CF)sc1-c1ccccc1)OCC12CCN(CC1)CC2
InChIInChI=1S/C19H22FN3O2S/c20-12-15-21-17(16(26-15)14-4-2-1-3-5-14)22-18(24)25-13-19-6-9-23(10-7-19)11-8-19/h1-5H,6-13H2,(H,22,24)
InChIKeyZBAAVZUEXCLMFG-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.31
Rot. Bonds5

About 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate

1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate (PubChem CID 59291350) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate
PubChem CID59291350
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate
SMILESO=C(Nc1nc(CF)sc1-c1ccccc1)OCC12CCN(CC1)CC2
InChIInChI=1S/C19H22FN3O2S/c20-12-15-21-17(16(26-15)14-4-2-1-3-5-14)22-18(24)25-13-19-6-9-23(10-7-19)11-8-19/h1-5H,6-13H2,(H,22,24)
InChIKeyZBAAVZUEXCLMFG-UHFFFAOYSA-N
XLogP4.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.31
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-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate (CID 59291350) is 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate is O=C(Nc1nc(CF)sc1-c1ccccc1)OCC12CCN(CC1)CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate?
The InChIKey is ZBAAVZUEXCLMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c20-12-15-21-17(16(26-15)14-4-2-1-3-5-14)22-18(24)25-13-19-6-9-23(10-7-19)11-8-19/h1-5H,6-13H2,(H,22,24).
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate?
1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate has a molecular weight of 375.47 g/mol, XLogP of 4.31, 5 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-[2-(fluoromethyl)-5-phenyl-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 59291350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).