N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C23H22N4O3 — CID 175985997

About N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 175985997) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 175985997
• Molecular Formula: C23H22N4O3
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.17
• IUPAC Name: N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4CC5CC5N4)cc3)cc21
• InChI: InChI=1S/C23H22N4O3/c1-27-20-11-15(6-7-21(20)30-23(27)29)14-4-2-13(3-5-14)8-17(12-24)25-22(28)19-10-16-9-18(16)26-19/h2-7,11,16-19,26H,8-10H2,1H3,(H,25,28)/t16?,17-,18?,19?/m0/s1
• InChIKey: YNWZAYBXLGVINY-JRVPFXOQSA-N
• XLogP: 2.10
• TPSA: 100.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 175985997) is N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4CC5CC5N4)cc3)cc21.

What is the InChIKey of N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is YNWZAYBXLGVINY-JRVPFXOQSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-27-20-11-15(6-7-21(20)30-23(27)29)14-4-2-13(3-5-14)8-17(12-24)25-22(28)19-10-16-9-18(16)26-19/h2-7,11,16-19,26H,8-10H2,1H3,(H,25,28)/t16?,17-,18?,19?/m0/s1.

What are the key properties of N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 175985997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).