1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one

C28H42N6O3S — CID 155464593

About 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one

1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one (PubChem CID 155464593) has the molecular formula C28H42N6O3S and a molecular weight of 542.75 g/mol. Its IUPAC name is 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one
• PubChem CID: 155464593
• Molecular Formula: C28H42N6O3S
• Molecular Weight: 542.75 g/mol
• Exact Mass: 542.30
• IUPAC Name: 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one
• SMILES: CC/C=C\C1=C(S)CCN(CC(CO)CN2CCN(Cc3ccc(N4CCN(C(C)=O)CC4)cn3)C2=O)C1
• InChI: InChI=1S/C28H42N6O3S/c1-3-4-5-24-19-30(9-8-27(24)38)17-23(21-35)18-33-14-15-34(28(33)37)20-25-6-7-26(16-29-25)32-12-10-31(11-13-32)22(2)36/h4-7,16,23,35,38H,3,8-15,17-21H2,1-2H3/b5-4-
• InChIKey: XEXOIQFWESXZCV-PLNGDYQASA-N
• XLogP: 2.45
• TPSA: 83.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.75
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one?

The IUPAC name of 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one (CID 155464593) is 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one.

What is the SMILES notation for 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one?

The canonical SMILES for 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one is CC/C=C\C1=C(S)CCN(CC(CO)CN2CCN(Cc3ccc(N4CCN(C(C)=O)CC4)cn3)C2=O)C1.

What is the InChIKey of 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one?

The InChIKey is XEXOIQFWESXZCV-PLNGDYQASA-N. The full InChI is InChI=1S/C28H42N6O3S/c1-3-4-5-24-19-30(9-8-27(24)38)17-23(21-35)18-33-14-15-34(28(33)37)20-25-6-7-26(16-29-25)32-12-10-31(11-13-32)22(2)36/h4-7,16,23,35,38H,3,8-15,17-21H2,1-2H3/b5-4-.

What are the key properties of 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one?

1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one has a molecular weight of 542.75 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[2-[[5-[(Z)-but-1-enyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypropyl]imidazolidin-2-one is sourced from PubChem (CID 155464593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).