4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline

C28H34FN5O3S2 — CID 168813304

About 4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline

4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline (PubChem CID 168813304) has the molecular formula C28H34FN5O3S2 and a molecular weight of 571.74 g/mol. Its IUPAC name is 4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline.

Molecular Properties

• Compound Name: 4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline
• PubChem CID: 168813304
• Molecular Formula: C28H34FN5O3S2
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.21
• IUPAC Name: 4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline
• SMILES: [H]/N=C/c1cc(C2CN(S(=O)(=O)c3csc(C)n3)CCN2CC2CCCC2)c(OC)cc1Nc1ccc(F)cc1
• InChI: InChI=1S/C28H34FN5O3S2/c1-19-31-28(18-38-19)39(35,36)34-12-11-33(16-20-5-3-4-6-20)26(17-34)24-13-21(15-30)25(14-27(24)37-2)32-23-9-7-22(29)8-10-23/h7-10,13-15,18,20,26,30,32H,3-6,11-12,16-17H2,1-2H3/b30-15+
• InChIKey: XMBKCQSZVRTWJZ-FJEPWZHXSA-N
• XLogP: 5.58
• TPSA: 98.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline?

The IUPAC name of 4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline (CID 168813304) is 4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline.

What is the SMILES notation for 4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline?

The canonical SMILES for 4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline is [H]/N=C/c1cc(C2CN(S(=O)(=O)c3csc(C)n3)CCN2CC2CCCC2)c(OC)cc1Nc1ccc(F)cc1.

What is the InChIKey of 4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline?

The InChIKey is XMBKCQSZVRTWJZ-FJEPWZHXSA-N. The full InChI is InChI=1S/C28H34FN5O3S2/c1-19-31-28(18-38-19)39(35,36)34-12-11-33(16-20-5-3-4-6-20)26(17-34)24-13-21(15-30)25(14-27(24)37-2)32-23-9-7-22(29)8-10-23/h7-10,13-15,18,20,26,30,32H,3-6,11-12,16-17H2,1-2H3/b30-15+.

What are the key properties of 4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline?

4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline has a molecular weight of 571.74 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methoxyaniline is sourced from PubChem (CID 168813304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).