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

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 Name: 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
• Molecular Formula: C23H26FN5O2S
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.18
• IUPAC Name: 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
• SMILES: N#CC(Cc1ccc(-c2cnc(N3CCOCC3)s2)cc1F)NC(=O)C1NC2CCC1C2
• InChI: 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)
• InChIKey: VBXNUQLHVDGVOH-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 90.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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).