2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone

C28H29F6N5O4S2 — CID 135128449

About 2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone

2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 135128449) has the molecular formula C28H29F6N5O4S2 and a molecular weight of 677.69 g/mol. Its IUPAC name is 2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 135128449
• Molecular Formula: C28H29F6N5O4S2
• Molecular Weight: 677.69 g/mol
• Exact Mass: 677.16
• IUPAC Name: 2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone
• SMILES: O=C(COC1CCC(NSc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(Cc2nc3cc(C(F)(F)F)ccc3s2)CC1
• InChI: InChI=1S/C28H29F6N5O4S2/c29-27(30,31)17-1-8-24-22(13-17)35-25(44-24)15-37-9-11-38(12-10-37)26(40)16-43-19-4-2-18(3-5-19)36-45-20-6-7-23(39(41)42)21(14-20)28(32,33)34/h1,6-8,13-14,18-19,36H,2-5,9-12,15-16H2
• InChIKey: OAYMNKOXAGUJBK-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 100.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.69
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone (CID 135128449) is 2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone is O=C(COC1CCC(NSc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(Cc2nc3cc(C(F)(F)F)ccc3s2)CC1.

What is the InChIKey of 2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone?

The InChIKey is OAYMNKOXAGUJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N5O4S2/c29-27(30,31)17-1-8-24-22(13-17)35-25(44-24)15-37-9-11-38(12-10-37)26(40)16-43-19-4-2-18(3-5-19)36-45-20-6-7-23(39(41)42)21(14-20)28(32,33)34/h1,6-8,13-14,18-19,36H,2-5,9-12,15-16H2.

What are the key properties of 2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone?

2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 677.69 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135128449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).