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

C29H28N4O2S — CID 51887059

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

(5S)-3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-benzyl-5-phenylimidazolidine-2,4-dione (PubChem CID 51887059) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is (5S)-3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-benzyl-5-phenylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-benzyl-5-phenylimidazolidine-2,4-dione
• PubChem CID: 51887059
• Molecular Formula: C29H28N4O2S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.19
• IUPAC Name: (5S)-3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-benzyl-5-phenylimidazolidine-2,4-dione
• SMILES: O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@H](c2nc3ccccc3s2)C1
• InChI: InChI=1S/C29H28N4O2S/c34-27-29(23-13-5-2-6-14-23,18-21-10-3-1-4-11-21)31-28(35)33(27)20-32-17-9-12-22(19-32)26-30-24-15-7-8-16-25(24)36-26/h1-8,10-11,13-16,22H,9,12,17-20H2,(H,31,35)/t22-,29-/m0/s1
• InChIKey: OADBKJMVVFXTEG-ZTOMLWHTSA-N
• XLogP: 5.12
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	5.12
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 (5S)-3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-benzyl-5-phenylimidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-benzyl-5-phenylimidazolidine-2,4-dione (CID 51887059) is (5S)-3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-benzyl-5-phenylimidazolidine-2,4-dione.

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

The canonical SMILES for (5S)-3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-benzyl-5-phenylimidazolidine-2,4-dione is O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@H](c2nc3ccccc3s2)C1.

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

The InChIKey is OADBKJMVVFXTEG-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H28N4O2S/c34-27-29(23-13-5-2-6-14-23,18-21-10-3-1-4-11-21)31-28(35)33(27)20-32-17-9-12-22(19-32)26-30-24-15-7-8-16-25(24)36-26/h1-8,10-11,13-16,22H,9,12,17-20H2,(H,31,35)/t22-,29-/m0/s1.

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

(5S)-3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-benzyl-5-phenylimidazolidine-2,4-dione has a molecular weight of 496.64 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-benzyl-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 51887059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).