1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea

C21H21FN4O2S — CID 23549191

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea
SMILESO=C(Nc1nc2ccc(Oc3ccc(F)cc3)cc2s1)NC1CN2CCC1CC2
InChIInChI=1S/C21H21FN4O2S/c22-14-1-3-15(4-2-14)28-16-5-6-17-19(11-16)29-21(24-17)25-20(27)23-18-12-26-9-7-13(18)8-10-26/h1-6,11,13,18H,7-10,12H2,(H2,23,24,25,27)
InChIKeyNSTLKPRAYHMMOY-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.44
Rot. Bonds4

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea (PubChem CID 23549191) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea
PubChem CID23549191
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea
SMILESO=C(Nc1nc2ccc(Oc3ccc(F)cc3)cc2s1)NC1CN2CCC1CC2
InChIInChI=1S/C21H21FN4O2S/c22-14-1-3-15(4-2-14)28-16-5-6-17-19(11-16)29-21(24-17)25-20(27)23-18-12-26-9-7-13(18)8-10-26/h1-6,11,13,18H,7-10,12H2,(H2,23,24,25,27)
InChIKeyNSTLKPRAYHMMOY-UHFFFAOYSA-N
XLogP4.44
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea with MolForge

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Related Compounds

1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea
CID 142079966
N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 7948425
(4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 9118744
(3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 94858021
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
2-(4-fluorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 16547554
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 10125921
1-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310626
1-N,1-N-dimethyl-4-N-(6-phenoxy-1,3-benzothiazol-2-yl)piperidine-1,4-dicarboxamide
CID 46491516
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea
CID 9119364
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16828886
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 59797488

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea (CID 23549191) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea is O=C(Nc1nc2ccc(Oc3ccc(F)cc3)cc2s1)NC1CN2CCC1CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea?
The InChIKey is NSTLKPRAYHMMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-14-1-3-15(4-2-14)28-16-5-6-17-19(11-16)29-21(24-17)25-20(27)23-18-12-26-9-7-13(18)8-10-26/h1-6,11,13,18H,7-10,12H2,(H2,23,24,25,27).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea has a molecular weight of 412.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 23549191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).