3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione

C28H26N4O2S — CID 31388680

About 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione

3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione (PubChem CID 31388680) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
• PubChem CID: 31388680
• Molecular Formula: C28H26N4O2S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.18
• IUPAC Name: 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
• SMILES: O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCCC[C@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C28H26N4O2S/c33-26-28(20-11-3-1-4-12-20,21-13-5-2-6-14-21)30-27(34)32(26)19-31-18-10-9-16-23(31)25-29-22-15-7-8-17-24(22)35-25/h1-8,11-15,17,23H,9-10,16,18-19H2,(H,30,34)/t23-/m0/s1
• InChIKey: JZDNGFBFLINDFP-QHCPKHFHSA-N
• XLogP: 5.28
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?

The IUPAC name of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione (CID 31388680) is 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?

The canonical SMILES for 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione is O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCCC[C@H]1c1nc2ccccc2s1.

What is the InChIKey of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?

The InChIKey is JZDNGFBFLINDFP-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26N4O2S/c33-26-28(20-11-3-1-4-12-20,21-13-5-2-6-14-21)30-27(34)32(26)19-31-18-10-9-16-23(31)25-29-22-15-7-8-17-24(22)35-25/h1-8,11-15,17,23H,9-10,16,18-19H2,(H,30,34)/t23-/m0/s1.

What are the key properties of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?

3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione has a molecular weight of 482.61 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione is sourced from PubChem (CID 31388680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).