1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate

C19H21FN2O2S — CID 142602428

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate
SMILESCc1ccc(-c2cc(F)ccc2NC(=O)OC2CN3CCC2CC3)s1
InChIInChI=1S/C19H21FN2O2S/c1-12-2-5-18(25-12)15-10-14(20)3-4-16(15)21-19(23)24-17-11-22-8-6-13(17)7-9-22/h2-5,10,13,17H,6-9,11H2,1H3,(H,21,23)
InChIKeyDFCSWACRBNJSSK-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.51
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate (PubChem CID 142602428) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate
PubChem CID142602428
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate
SMILESCc1ccc(-c2cc(F)ccc2NC(=O)OC2CN3CCC2CC3)s1
InChIInChI=1S/C19H21FN2O2S/c1-12-2-5-18(25-12)15-10-14(20)3-4-16(15)21-19(23)24-17-11-22-8-6-13(17)7-9-22/h2-5,10,13,17H,6-9,11H2,1H3,(H,21,23)
InChIKeyDFCSWACRBNJSSK-UHFFFAOYSA-N
XLogP4.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
CID 138711343
1-azabicyclo[2.2.2]octan-3-yl N-[2-(5-methylthiophen-2-yl)thiophen-3-yl]carbamate
CID 59291442
1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate
CID 59291298
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
CID 6927846
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
CID 6927848
1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate
CID 59291273
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-1,3-thiazol-4-yl]carbamate
CID 59291288
1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate
CID 69276269
1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate
CID 59291573
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766696
1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate
CID 3073712
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739710

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate (CID 142602428) is 1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate is Cc1ccc(-c2cc(F)ccc2NC(=O)OC2CN3CCC2CC3)s1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate?
The InChIKey is DFCSWACRBNJSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-12-2-5-18(25-12)15-10-14(20)3-4-16(15)21-19(23)24-17-11-22-8-6-13(17)7-9-22/h2-5,10,13,17H,6-9,11H2,1H3,(H,21,23).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate has a molecular weight of 360.45 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate is sourced from PubChem (CID 142602428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).