(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C24H26N4O3 — CID 165048800

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

(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 165048800) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• PubChem CID: 165048800
• Molecular Formula: C24H26N4O3
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.20
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• SMILES: C=C1Oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc2N1C
• InChI: InChI=1S/C24H26N4O3/c1-16-28(2)21-13-19(8-9-22(21)31-16)18-6-4-17(5-7-18)12-20(14-25)27-24(29)23-15-26-10-3-11-30-23/h4-9,13,20,23,26H,1,3,10-12,15H2,2H3,(H,27,29)/t20-,23-/m0/s1
• InChIKey: PIIFVRCRPDGNNE-REWPJTCUSA-N
• XLogP: 2.58
• TPSA: 86.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 165048800) is (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is C=C1Oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc2N1C.

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

The InChIKey is PIIFVRCRPDGNNE-REWPJTCUSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-16-28(2)21-13-19(8-9-22(21)31-16)18-6-4-17(5-7-18)12-20(14-25)27-24(29)23-15-26-10-3-11-30-23/h4-9,13,20,23,26H,1,3,10-12,15H2,2H3,(H,27,29)/t20-,23-/m0/s1.

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

(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 165048800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).