4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile

C23H20ClFN4S — CID 171773462

IUPAC4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cccc(CN3C[C@]4(N)CC[C@H]3C4)c2-c2scnc2Cl)cc1F
InChIInChI=1S/C23H20ClFN4S/c24-22-21(30-13-28-22)20-16(11-29-12-23(27)7-6-17(29)9-23)2-1-3-18(20)14-4-5-15(10-26)19(25)8-14/h1-5,8,13,17H,6-7,9,11-12,27H2/t17-,23-/m0/s1
InChIKeyQIVAYJKOSITPLV-SBUREZEXSA-N
MW438.96 g/mol
LogP5.21
Rot. Bonds4

About 4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile

4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 171773462) has the molecular formula C23H20ClFN4S and a molecular weight of 438.96 g/mol. Its IUPAC name is 4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID171773462
Molecular FormulaC23H20ClFN4S
Molecular Weight438.96 g/mol
Exact Mass438.11
IUPAC Name4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cccc(CN3C[C@]4(N)CC[C@H]3C4)c2-c2scnc2Cl)cc1F
InChIInChI=1S/C23H20ClFN4S/c24-22-21(30-13-28-22)20-16(11-29-12-23(27)7-6-17(29)9-23)2-1-3-18(20)14-4-5-15(10-26)19(25)8-14/h1-5,8,13,17H,6-7,9,11-12,27H2/t17-,23-/m0/s1
InChIKeyQIVAYJKOSITPLV-SBUREZEXSA-N
XLogP5.21
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171773301
4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773289
4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171831810
4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773344
4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773564
4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile
CID 171773442
2-fluoro-4-[3-(morpholin-2-ylmethyl)-2-(1,3-oxazol-4-yl)phenyl]benzonitrile
CID 171773651
2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile
CID 171773521
4-(2-ethyl-3-methylphenyl)-2-fluorobenzonitrile
CID 143636725
2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile
CID 171773685
4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile
CID 171773622
2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
CID 175639082

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 171773462) is 4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cccc(CN3C[C@]4(N)CC[C@H]3C4)c2-c2scnc2Cl)cc1F.
What is the InChIKey of 4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is QIVAYJKOSITPLV-SBUREZEXSA-N. The full InChI is InChI=1S/C23H20ClFN4S/c24-22-21(30-13-28-22)20-16(11-29-12-23(27)7-6-17(29)9-23)2-1-3-18(20)14-4-5-15(10-26)19(25)8-14/h1-5,8,13,17H,6-7,9,11-12,27H2/t17-,23-/m0/s1.
What are the key properties of 4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 438.96 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171773462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).