4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile

C23H21FN4S — CID 171831810

IUPAC4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cccc(CN3CC4CC(N)C3C4)c2-c2cncs2)cc1F
InChIInChI=1S/C23H21FN4S/c24-19-8-15(4-5-16(19)9-25)18-3-1-2-17(23(18)22-10-27-13-29-22)12-28-11-14-6-20(26)21(28)7-14/h1-5,8,10,13-14,20-21H,6-7,11-12,26H2
InChIKeyDGMKJIZCUFUZNQ-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.41
Rot. Bonds4

About 4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile

4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 171831810) has the molecular formula C23H21FN4S and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID171831810
Molecular FormulaC23H21FN4S
Molecular Weight404.51 g/mol
Exact Mass404.15
IUPAC Name4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cccc(CN3CC4CC(N)C3C4)c2-c2cncs2)cc1F
InChIInChI=1S/C23H21FN4S/c24-19-8-15(4-5-16(19)9-25)18-3-1-2-17(23(18)22-10-27-13-29-22)12-28-11-14-6-20(26)21(28)7-14/h1-5,8,10,13-14,20-21H,6-7,11-12,26H2
InChIKeyDGMKJIZCUFUZNQ-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 171831810) is 4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cccc(CN3CC4CC(N)C3C4)c2-c2cncs2)cc1F.
What is the InChIKey of 4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is DGMKJIZCUFUZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4S/c24-19-8-15(4-5-16(19)9-25)18-3-1-2-17(23(18)22-10-27-13-29-22)12-28-11-14-6-20(26)21(28)7-14/h1-5,8,10,13-14,20-21H,6-7,11-12,26H2.
What are the key properties of 4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 404.51 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171831810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).