2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride

C20H25Cl2F3N4O3S — CID 134262692

About 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride

2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride (PubChem CID 134262692) has the molecular formula C20H25Cl2F3N4O3S and a molecular weight of 529.41 g/mol. Its IUPAC name is 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride.

Molecular Properties

• Compound Name: 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride
• PubChem CID: 134262692
• Molecular Formula: C20H25Cl2F3N4O3S
• Molecular Weight: 529.41 g/mol
• Exact Mass: 528.10
• IUPAC Name: 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride
• SMILES: Cl.Cl.O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
• InChI: InChI=1S/C20H23F3N4O3S.2ClH/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13;;/h10-11,13H,1-9,12H2;2*1H
• InChIKey: IZXPVZDNBONMPZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 79.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.41
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride?

The IUPAC name of 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride (CID 134262692) is 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride.

What is the SMILES notation for 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride?

The canonical SMILES for 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride is Cl.Cl.O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12.

What is the InChIKey of 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride?

The InChIKey is IZXPVZDNBONMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S.2ClH/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13;;/h10-11,13H,1-9,12H2;2*1H.

What are the key properties of 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride?

2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride has a molecular weight of 529.41 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride is sourced from PubChem (CID 134262692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).