4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one

C28H31F3N3O2S+ — CID 3541409

About 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one

4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one (PubChem CID 3541409) has the molecular formula C28H31F3N3O2S+ and a molecular weight of 530.64 g/mol. Its IUPAC name is 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
• PubChem CID: 3541409
• Molecular Formula: C28H31F3N3O2S+
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.21
• IUPAC Name: 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one
• SMILES: O=C(CN1C(=O)C(=Cc2ccc(C(F)(F)F)cc2)Sc2ccccc21)N1CC[NH+](C2CCCCC2)CC1
• InChI: InChI=1S/C28H30F3N3O2S/c29-28(30,31)21-12-10-20(11-13-21)18-25-27(36)34(23-8-4-5-9-24(23)37-25)19-26(35)33-16-14-32(15-17-33)22-6-2-1-3-7-22/h4-5,8-13,18,22H,1-3,6-7,14-17,19H2/p+1
• InChIKey: VHTSBFUHUDUWJQ-UHFFFAOYSA-O
• XLogP: 4.24
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one?

The IUPAC name of 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one (CID 3541409) is 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one.

What is the SMILES notation for 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one?

The canonical SMILES for 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one is O=C(CN1C(=O)C(=Cc2ccc(C(F)(F)F)cc2)Sc2ccccc21)N1CC[NH+](C2CCCCC2)CC1.

What is the InChIKey of 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one?

The InChIKey is VHTSBFUHUDUWJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30F3N3O2S/c29-28(30,31)21-12-10-20(11-13-21)18-25-27(36)34(23-8-4-5-9-24(23)37-25)19-26(35)33-16-14-32(15-17-33)22-6-2-1-3-7-22/h4-5,8-13,18,22H,1-3,6-7,14-17,19H2/p+1.

What are the key properties of 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one?

4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one has a molecular weight of 530.64 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 3541409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).