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

C24H26N4O4 — CID 176825580

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

2-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazocane-2-carboxamide (PubChem CID 176825580) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazocane-2-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazocane-2-carboxamide
• PubChem CID: 176825580
• Molecular Formula: C24H26N4O4
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.20
• IUPAC Name: 2-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazocane-2-carboxamide
• SMILES: Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)C4(C(N)=O)CNCCCCO4)cc3)cc21
• InChI: InChI=1S/C24H26N4O4/c1-28-20-13-18(8-9-21(20)32-23(28)30)17-6-4-16(5-7-17)12-19(14-25)24(22(26)29)15-27-10-2-3-11-31-24/h4-9,13,19,27H,2-3,10-12,15H2,1H3,(H2,26,29)/t19-,24?/m0/s1
• InChIKey: RQPNOXBDRJZEKE-XGLRFROISA-N
• XLogP: 2.10
• TPSA: 123.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazocane-2-carboxamide (CID 176825580) is 2-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazocane-2-carboxamide.

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

The canonical SMILES for 2-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazocane-2-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)C4(C(N)=O)CNCCCCO4)cc3)cc21.

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

The InChIKey is RQPNOXBDRJZEKE-XGLRFROISA-N. The full InChI is InChI=1S/C24H26N4O4/c1-28-20-13-18(8-9-21(20)32-23(28)30)17-6-4-16(5-7-17)12-19(14-25)24(22(26)29)15-27-10-2-3-11-31-24/h4-9,13,19,27H,2-3,10-12,15H2,1H3,(H2,26,29)/t19-,24?/m0/s1.

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

2-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazocane-2-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazocane-2-carboxamide is sourced from PubChem (CID 176825580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).