N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide

C33H40N10S2 — CID 75061407

About N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide

N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide (PubChem CID 75061407) has the molecular formula C33H40N10S2 and a molecular weight of 640.89 g/mol. Its IUPAC name is N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide
• PubChem CID: 75061407
• Molecular Formula: C33H40N10S2
• Molecular Weight: 640.89 g/mol
• Exact Mass: 640.29
• IUPAC Name: N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide
• SMILES: S=C(NCC1CC2CCN1CC2CN1CCN(C(=S)Nc2ccc(-n3cccn3)cc2)CC1)Nc1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C33H40N10S2/c44-32(37-27-3-7-29(8-4-27)42-14-1-12-35-42)34-22-31-21-25-11-16-41(31)24-26(25)23-39-17-19-40(20-18-39)33(45)38-28-5-9-30(10-6-28)43-15-2-13-36-43/h1-10,12-15,25-26,31H,11,16-24H2,(H,38,45)(H2,34,37,44)
• InChIKey: CAJNJUCEPBRSOJ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 81.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.89
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide?

The IUPAC name of N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide (CID 75061407) is N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide.

What is the SMILES notation for N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide?

The canonical SMILES for N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide is S=C(NCC1CC2CCN1CC2CN1CCN(C(=S)Nc2ccc(-n3cccn3)cc2)CC1)Nc1ccc(-n2cccn2)cc1.

What is the InChIKey of N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide?

The InChIKey is CAJNJUCEPBRSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N10S2/c44-32(37-27-3-7-29(8-4-27)42-14-1-12-35-42)34-22-31-21-25-11-16-41(31)24-26(25)23-39-17-19-40(20-18-39)33(45)38-28-5-9-30(10-6-28)43-15-2-13-36-43/h1-10,12-15,25-26,31H,11,16-24H2,(H,38,45)(H2,34,37,44).

What are the key properties of N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide?

N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide has a molecular weight of 640.89 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 75061407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).