2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol

C₂₅H₃₇N₃O₂S — CID 98583956

About 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol

2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol (PubChem CID 98583956) has the molecular formula C₂₅H₃₇N₃O₂S and a molecular weight of 443.66 g/mol. Its IUPAC name is 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
• PubChem CID: 98583956
• Molecular Formula: C₂₅H₃₇N₃O₂S
• Molecular Weight: 443.66 g/mol
• Exact Mass: 443.26
• IUPAC Name: 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
• SMILES: COc1ccc(CN2CCN(Cc3ccc(CN4CCCC4)s3)C[C@H]2CCO)cc1C
• InChI: InChI=1S/C25H37N3O2S/c1-20-15-21(5-8-25(20)30-2)16-28-13-12-27(17-22(28)9-14-29)19-24-7-6-23(31-24)18-26-10-3-4-11-26/h5-8,15,22,29H,3-4,9-14,16-19H2,1-2H3/t22-/m1/s1
• InChIKey: IJNMQTVMEAXFOU-JOCHJYFZSA-N
• XLogP: 3.73
• TPSA: 39.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.66
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol (CID 98583956) is 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3ccc(CN4CCCC4)s3)C[C@H]2CCO)cc1C.

What is the InChIKey of 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?

The InChIKey is IJNMQTVMEAXFOU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H37N3O2S/c1-20-15-21(5-8-25(20)30-2)16-28-13-12-27(17-22(28)9-14-29)19-24-7-6-23(31-24)18-26-10-3-4-11-26/h5-8,15,22,29H,3-4,9-14,16-19H2,1-2H3/t22-/m1/s1.

What are the key properties of 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?

2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol has a molecular weight of 443.66 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 98583956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 98583956 — identifiers, structure, computed properties (public domain)

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