methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate

C28H33N5O3S — CID 74735525

About methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate

methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate (PubChem CID 74735525) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate
• PubChem CID: 74735525
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate
• SMILES: COC(=O)c1cccc(NC(=S)NCC2CC3CCN2CC3c2cc(-c3ccc(OC)cc3)nn2C)c1
• InChI: InChI=1S/C28H33N5O3S/c1-32-26(15-25(31-32)18-7-9-23(35-2)10-8-18)24-17-33-12-11-19(24)14-22(33)16-29-28(37)30-21-6-4-5-20(13-21)27(34)36-3/h4-10,13,15,19,22,24H,11-12,14,16-17H2,1-3H3,(H2,29,30,37)
• InChIKey: XGFWIXWMZWYWEH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate?

The IUPAC name of methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate (CID 74735525) is methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate.

What is the SMILES notation for methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate?

The canonical SMILES for methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCC2CC3CCN2CC3c2cc(-c3ccc(OC)cc3)nn2C)c1.

What is the InChIKey of methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate?

The InChIKey is XGFWIXWMZWYWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-32-26(15-25(31-32)18-7-9-23(35-2)10-8-18)24-17-33-12-11-19(24)14-22(33)16-29-28(37)30-21-6-4-5-20(13-21)27(34)36-3/h4-10,13,15,19,22,24H,11-12,14,16-17H2,1-3H3,(H2,29,30,37).

What are the key properties of methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate?

methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate has a molecular weight of 519.67 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate is sourced from PubChem (CID 74735525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).