N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H26FN5O2S — CID 123796853

IUPACN-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#CC(Cc1ccc(-c2cnc(N3CCOCC3)s2)cc1F)NC(=O)C1NC2CCC1C2
InChIInChI=1S/C23H26FN5O2S/c24-19-11-15(20-13-26-23(32-20)29-5-7-31-8-6-29)2-1-14(19)9-18(12-25)28-22(30)21-16-3-4-17(10-16)27-21/h1-2,11,13,16-18,21,27H,3-10H2,(H,28,30)
InChIKeyVBXNUQLHVDGVOH-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.48
Rot. Bonds6

About N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 123796853) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID123796853
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC NameN-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#CC(Cc1ccc(-c2cnc(N3CCOCC3)s2)cc1F)NC(=O)C1NC2CCC1C2
InChIInChI=1S/C23H26FN5O2S/c24-19-11-15(20-13-26-23(32-20)29-5-7-31-8-6-29)2-1-14(19)9-18(12-25)28-22(30)21-16-3-4-17(10-16)27-21/h1-2,11,13,16-18,21,27H,3-10H2,(H,28,30)
InChIKeyVBXNUQLHVDGVOH-UHFFFAOYSA-N
XLogP2.48
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 123796853) is N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#CC(Cc1ccc(-c2cnc(N3CCOCC3)s2)cc1F)NC(=O)C1NC2CCC1C2.
What is the InChIKey of N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is VBXNUQLHVDGVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c24-19-11-15(20-13-26-23(32-20)29-5-7-31-8-6-29)2-1-14(19)9-18(12-25)28-22(30)21-16-3-4-17(10-16)27-21/h1-2,11,13,16-18,21,27H,3-10H2,(H,28,30).
What are the key properties of N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 123796853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).