N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide

C23H23N7O5 — CID 41045837

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide (PubChem CID 41045837) has the molecular formula C23H23N7O5 and a molecular weight of 477.48 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide
• PubChem CID: 41045837
• Molecular Formula: C23H23N7O5
• Molecular Weight: 477.48 g/mol
• Exact Mass: 477.18
• IUPAC Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide
• SMILES: C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H23N7O5/c1-14(15-6-7-18-19(10-15)35-9-8-34-18)25-20(31)12-29-21(32)23(2,26-22(29)33)16-4-3-5-17(11-16)30-13-24-27-28-30/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,25,31)(H,26,33)/t14-,23+/m0/s1
• InChIKey: AQGQINNEFNAMFR-LFVRLGFBSA-N
• XLogP: 1.08
• TPSA: 140.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.48
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide (CID 41045837) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide is C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide?

The InChIKey is AQGQINNEFNAMFR-LFVRLGFBSA-N. The full InChI is InChI=1S/C23H23N7O5/c1-14(15-6-7-18-19(10-15)35-9-8-34-18)25-20(31)12-29-21(32)23(2,26-22(29)33)16-4-3-5-17(11-16)30-13-24-27-28-30/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,25,31)(H,26,33)/t14-,23+/m0/s1.

What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide?

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide has a molecular weight of 477.48 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]acetamide is sourced from PubChem (CID 41045837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).