(5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione

C25H26N4O4S — CID 31444421

About (5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione

(5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione (PubChem CID 31444421) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is (5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
• PubChem CID: 31444421
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: (5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
• SMILES: C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O
• InChI: InChI=1S/C25H26N4O4S/c1-25(17-6-7-19-20(14-17)33-13-12-32-19)23(30)29(24(31)27-25)15-28-10-8-16(9-11-28)22-26-18-4-2-3-5-21(18)34-22/h2-7,14,16H,8-13,15H2,1H3,(H,27,31)/t25-/m1/s1
• InChIKey: IJWRETJUUDBRHA-RUZDIDTESA-N
• XLogP: 3.67
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione?

The IUPAC name of (5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione (CID 31444421) is (5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for (5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione?

The canonical SMILES for (5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione is C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O.

What is the InChIKey of (5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione?

The InChIKey is IJWRETJUUDBRHA-RUZDIDTESA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-25(17-6-7-19-20(14-17)33-13-12-32-19)23(30)29(24(31)27-25)15-28-10-8-16(9-11-28)22-26-18-4-2-3-5-21(18)34-22/h2-7,14,16H,8-13,15H2,1H3,(H,27,31)/t25-/m1/s1.

What are the key properties of (5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione?

(5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione has a molecular weight of 478.57 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 31444421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).