1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C31H38N8O2S — CID 17091059

About 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 17091059) has the molecular formula C31H38N8O2S and a molecular weight of 586.77 g/mol. Its IUPAC name is 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
• PubChem CID: 17091059
• Molecular Formula: C31H38N8O2S
• Molecular Weight: 586.77 g/mol
• Exact Mass: 586.28
• IUPAC Name: 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
• SMILES: Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(Oc3ccccc3)cc2)N2CCC(C(N)=O)(N3CCCCC3)CC2)n1
• InChI: InChI=1S/C31H38N8O2S/c1-22-21-23(2)34-28(33-22)36-29(38-19-15-31(16-20-38,27(32)40)39-17-7-4-8-18-39)37-30(42)35-24-11-13-26(14-12-24)41-25-9-5-3-6-10-25/h3,5-6,9-14,21H,4,7-8,15-20H2,1-2H3,(H2,32,40)(H2,33,34,35,36,37,42)
• InChIKey: UANJPUMKRPXAKK-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 121.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.77
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 17091059) is 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide is Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(Oc3ccccc3)cc2)N2CCC(C(N)=O)(N3CCCCC3)CC2)n1.

What is the InChIKey of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?

The InChIKey is UANJPUMKRPXAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2S/c1-22-21-23(2)34-28(33-22)36-29(38-19-15-31(16-20-38,27(32)40)39-17-7-4-8-18-39)37-30(42)35-24-11-13-26(14-12-24)41-25-9-5-3-6-10-25/h3,5-6,9-14,21H,4,7-8,15-20H2,1-2H3,(H2,32,40)(H2,33,34,35,36,37,42).

What are the key properties of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?

1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 586.77 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-phenoxyphenyl)carbamothioyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 17091059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).