4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide

C29H36F3N7O2S — CID 10121530

About 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide

4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide (PubChem CID 10121530) has the molecular formula C29H36F3N7O2S and a molecular weight of 603.72 g/mol. Its IUPAC name is 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide
• PubChem CID: 10121530
• Molecular Formula: C29H36F3N7O2S
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.26
• IUPAC Name: 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide
• SMILES: COc1cc2c(N3CCN(C(=S)NCc4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C29H36F3N7O2S/c1-40-24-16-22-23(17-25(24)41-15-5-10-37-8-3-2-4-9-37)35-20-36-27(22)38-11-13-39(14-12-38)28(42)34-19-21-6-7-26(33-18-21)29(30,31)32/h6-7,16-18,20H,2-5,8-15,19H2,1H3,(H,34,42)
• InChIKey: FEZCTGKTBYZGTN-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 78.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide?

The IUPAC name of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide (CID 10121530) is 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide.

What is the SMILES notation for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide?

The canonical SMILES for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCCN1CCCCC1.

What is the InChIKey of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide?

The InChIKey is FEZCTGKTBYZGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O2S/c1-40-24-16-22-23(17-25(24)41-15-5-10-37-8-3-2-4-9-37)35-20-36-27(22)38-11-13-39(14-12-38)28(42)34-19-21-6-7-26(33-18-21)29(30,31)32/h6-7,16-18,20H,2-5,8-15,19H2,1H3,(H,34,42).

What are the key properties of 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide?

4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide has a molecular weight of 603.72 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 10121530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).