N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide

C24H23N5O5 — CID 118957873

About N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide

N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide (PubChem CID 118957873) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide
• PubChem CID: 118957873
• Molecular Formula: C24H23N5O5
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.17
• IUPAC Name: N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide
• SMILES: CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(CC#N)Cc2ccccc2)C1=O
• InChI: InChI=1S/C24H23N5O5/c1-26-22(32)27-18-7-8-19-17(13-18)9-10-24(19)21(31)29(23(33)34-24)15-20(30)28(12-11-25)14-16-5-3-2-4-6-16/h2-8,13H,9-10,12,14-15H2,1H3,(H2,26,27,32)/t24-/m1/s1
• InChIKey: IDHSOYIIZFENLC-XMMPIXPASA-N
• XLogP: 2.11
• TPSA: 131.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide?

The IUPAC name of N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide (CID 118957873) is N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide.

What is the SMILES notation for N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide?

The canonical SMILES for N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide is CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(CC#N)Cc2ccccc2)C1=O.

What is the InChIKey of N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide?

The InChIKey is IDHSOYIIZFENLC-XMMPIXPASA-N. The full InChI is InChI=1S/C24H23N5O5/c1-26-22(32)27-18-7-8-19-17(13-18)9-10-24(19)21(31)29(23(33)34-24)15-20(30)28(12-11-25)14-16-5-3-2-4-6-16/h2-8,13H,9-10,12,14-15H2,1H3,(H2,26,27,32)/t24-/m1/s1.

What are the key properties of N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide?

N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide has a molecular weight of 461.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(cyanomethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide is sourced from PubChem (CID 118957873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).