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

C23H21FN4S — CID 171773301

IUPAC4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cccc(CN3C[C@]4(N)CC[C@H]3C4)c2-c2ccns2)cc1F
InChIInChI=1S/C23H21FN4S/c24-20-10-15(4-5-16(20)12-25)19-3-1-2-17(22(19)21-7-9-27-29-21)13-28-14-23(26)8-6-18(28)11-23/h1-5,7,9-10,18H,6,8,11,13-14,26H2/t18-,23-/m0/s1
InChIKeyFUWIVUOYRZJIKO-MBSDFSHPSA-N
MW404.51 g/mol
LogP4.55
Rot. Bonds4

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

4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 171773301) has the molecular formula C23H21FN4S and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(1,2-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-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID171773301
Molecular FormulaC23H21FN4S
Molecular Weight404.51 g/mol
Exact Mass404.15
IUPAC Name4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cccc(CN3C[C@]4(N)CC[C@H]3C4)c2-c2ccns2)cc1F
InChIInChI=1S/C23H21FN4S/c24-20-10-15(4-5-16(20)12-25)19-3-1-2-17(22(19)21-7-9-27-29-21)13-28-14-23(26)8-6-18(28)11-23/h1-5,7,9-10,18H,6,8,11,13-14,26H2/t18-,23-/m0/s1
InChIKeyFUWIVUOYRZJIKO-MBSDFSHPSA-N
XLogP4.55
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.55
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-(1,2-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-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171773462
4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773289
2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile
CID 171773685
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-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171773418
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
4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile
CID 171773622
4-(2-ethyl-3-methylphenyl)-2-fluorobenzonitrile
CID 143636725
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-(1,2-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-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 171773301) is 4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(1,2-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-(1,2-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-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cccc(CN3C[C@]4(N)CC[C@H]3C4)c2-c2ccns2)cc1F.
What is the InChIKey of 4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is FUWIVUOYRZJIKO-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H21FN4S/c24-20-10-15(4-5-16(20)12-25)19-3-1-2-17(22(19)21-7-9-27-29-21)13-28-14-23(26)8-6-18(28)11-23/h1-5,7,9-10,18H,6,8,11,13-14,26H2/t18-,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-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 404.51 g/mol, XLogP of 4.55, 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-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171773301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).