[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate

C25H31N5O2S — CID 87940448

About [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate

[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate (PubChem CID 87940448) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
• PubChem CID: 87940448
• Molecular Formula: C25H31N5O2S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.22
• IUPAC Name: [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
• SMILES: Cc1cccc(CCCN2CCN(C(=O)Oc3ccc(C(S)c4nccn4C)cc3)CC2)n1
• InChI: InChI=1S/C25H31N5O2S/c1-19-5-3-6-21(27-19)7-4-13-29-15-17-30(18-16-29)25(31)32-22-10-8-20(9-11-22)23(33)24-26-12-14-28(24)2/h3,5-6,8-12,14,23,33H,4,7,13,15-18H2,1-2H3
• InChIKey: YENLVOGSIDRSCB-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 63.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
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 [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate?

The IUPAC name of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate (CID 87940448) is [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate.

What is the SMILES notation for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate?

The canonical SMILES for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate is Cc1cccc(CCCN2CCN(C(=O)Oc3ccc(C(S)c4nccn4C)cc3)CC2)n1.

What is the InChIKey of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate?

The InChIKey is YENLVOGSIDRSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-19-5-3-6-21(27-19)7-4-13-29-15-17-30(18-16-29)25(31)32-22-10-8-20(9-11-22)23(33)24-26-12-14-28(24)2/h3,5-6,8-12,14,23,33H,4,7,13,15-18H2,1-2H3.

What are the key properties of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate?

[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate has a molecular weight of 465.62 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 87940448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).