4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide

C24H25ClFN5O2S — CID 4039308

About 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide

4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide (PubChem CID 4039308) has the molecular formula C24H25ClFN5O2S and a molecular weight of 502.02 g/mol. Its IUPAC name is 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide.

Molecular Properties

• Compound Name: 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide
• PubChem CID: 4039308
• Molecular Formula: C24H25ClFN5O2S
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.14
• IUPAC Name: 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide
• SMILES: CCONC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)cc1
• InChI: InChI=1S/C24H25ClFN5O2S/c1-2-33-29-23(32)18-9-7-17(8-10-18)16-34-24-27-21(25)15-22(28-24)31-13-11-30(12-14-31)20-6-4-3-5-19(20)26/h3-10,15H,2,11-14,16H2,1H3,(H,29,32)
• InChIKey: HSTQXOXNAOHWLF-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide?

The IUPAC name of 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide (CID 4039308) is 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide.

What is the SMILES notation for 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide?

The canonical SMILES for 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide is CCONC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)cc1.

What is the InChIKey of 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide?

The InChIKey is HSTQXOXNAOHWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O2S/c1-2-33-29-23(32)18-9-7-17(8-10-18)16-34-24-27-21(25)15-22(28-24)31-13-11-30(12-14-31)20-6-4-3-5-19(20)26/h3-10,15H,2,11-14,16H2,1H3,(H,29,32).

What are the key properties of 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide?

4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide has a molecular weight of 502.02 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide is sourced from PubChem (CID 4039308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).