[4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid

C31H37N3O4S — CID 144532205

About [4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid

[4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid (PubChem CID 144532205) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is [4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid.

Molecular Properties

• Compound Name: [4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid
• PubChem CID: 144532205
• Molecular Formula: C31H37N3O4S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.25
• IUPAC Name: [4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid
• SMILES: Cc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2C)c(-c2csc(N3CCC4CC4C3)n2)c1.O=CO
• InChI: InChI=1S/C30H35N3O2S.CH2O2/c1-20-6-9-28(26(14-20)27-19-36-30(31-27)33-13-10-22-16-25(22)17-33)35-18-24-8-7-23(15-21(24)2)29(34)32-11-4-3-5-12-32;2-1-3/h6-9,14-15,19,22,25H,3-5,10-13,16-18H2,1-2H3;1H,(H,2,3)
• InChIKey: JHCKBMQYFQKKAD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid?

The IUPAC name of [4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid (CID 144532205) is [4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid.

What is the SMILES notation for [4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid?

The canonical SMILES for [4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid is Cc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2C)c(-c2csc(N3CCC4CC4C3)n2)c1.O=CO.

What is the InChIKey of [4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid?

The InChIKey is JHCKBMQYFQKKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2S.CH2O2/c1-20-6-9-28(26(14-20)27-19-36-30(31-27)33-13-10-22-16-25(22)17-33)35-18-24-8-7-23(15-21(24)2)29(34)32-11-4-3-5-12-32;2-1-3/h6-9,14-15,19,22,25H,3-5,10-13,16-18H2,1-2H3;1H,(H,2,3).

What are the key properties of [4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid?

[4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid has a molecular weight of 547.72 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid is sourced from PubChem (CID 144532205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).