(5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione

C27H30N4O3S — CID 42340619

About (5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione

(5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione (PubChem CID 42340619) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is (5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione
• PubChem CID: 42340619
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: (5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione
• SMILES: O=C1N[C@@](c2ccccn2)(C2CCN(Cc3cc4ccccc4s3)CC2)C(=O)N1C[C@@H]1CCCO1
• InChI: InChI=1S/C27H30N4O3S/c32-25-27(24-9-3-4-12-28-24,29-26(33)31(25)17-21-7-5-15-34-21)20-10-13-30(14-11-20)18-22-16-19-6-1-2-8-23(19)35-22/h1-4,6,8-9,12,16,20-21H,5,7,10-11,13-15,17-18H2,(H,29,33)/t21-,27+/m0/s1
• InChIKey: FVFKMEKEQWJFOM-KDYSTLNUSA-N
• XLogP: 4.13
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione (CID 42340619) is (5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione is O=C1N[C@@](c2ccccn2)(C2CCN(Cc3cc4ccccc4s3)CC2)C(=O)N1C[C@@H]1CCCO1.

What is the InChIKey of (5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione?

The InChIKey is FVFKMEKEQWJFOM-KDYSTLNUSA-N. The full InChI is InChI=1S/C27H30N4O3S/c32-25-27(24-9-3-4-12-28-24,29-26(33)31(25)17-21-7-5-15-34-21)20-10-13-30(14-11-20)18-22-16-19-6-1-2-8-23(19)35-22/h1-4,6,8-9,12,16,20-21H,5,7,10-11,13-15,17-18H2,(H,29,33)/t21-,27+/m0/s1.

What are the key properties of (5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione?

(5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione has a molecular weight of 490.63 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 42340619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).