1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one

C30H36N4O3S — CID 69494119

About 1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one

1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one (PubChem CID 69494119) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is 1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one
• PubChem CID: 69494119
• Molecular Formula: C30H36N4O3S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.25
• IUPAC Name: 1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one
• SMILES: COCCOc1ccc(Sc2ccc(CN3CCC(N4C(=O)NCC4c4ccccc4)CC3)c(C)n2)cc1
• InChI: InChI=1S/C30H36N4O3S/c1-22-24(8-13-29(32-22)38-27-11-9-26(10-12-27)37-19-18-36-2)21-33-16-14-25(15-17-33)34-28(20-31-30(34)35)23-6-4-3-5-7-23/h3-13,25,28H,14-21H2,1-2H3,(H,31,35)
• InChIKey: ADPYDIFNYQLPEA-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one?

The IUPAC name of 1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one (CID 69494119) is 1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one.

What is the SMILES notation for 1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one?

The canonical SMILES for 1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one is COCCOc1ccc(Sc2ccc(CN3CCC(N4C(=O)NCC4c4ccccc4)CC3)c(C)n2)cc1.

What is the InChIKey of 1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one?

The InChIKey is ADPYDIFNYQLPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-22-24(8-13-29(32-22)38-27-11-9-26(10-12-27)37-19-18-36-2)21-33-16-14-25(15-17-33)34-28(20-31-30(34)35)23-6-4-3-5-7-23/h3-13,25,28H,14-21H2,1-2H3,(H,31,35).

What are the key properties of 1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one?

1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one has a molecular weight of 532.71 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[6-[4-(2-methoxyethoxy)phenyl]sulfanyl-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-5-phenylimidazolidin-2-one is sourced from PubChem (CID 69494119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).