(2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

C27H32ClN3O2S — CID 92657103

About (2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 92657103) has the molecular formula C27H32ClN3O2S and a molecular weight of 498.09 g/mol. Its IUPAC name is (2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92657103
• Molecular Formula: C27H32ClN3O2S
• Molecular Weight: 498.09 g/mol
• Exact Mass: 497.19
• IUPAC Name: (2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: C[C@H]1C[C@H](C)CN(CCCNC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(Cl)c2)S3)C1
• InChI: InChI=1S/C27H32ClN3O2S/c1-18-12-19(2)17-31(16-18)11-5-10-29-26(32)21-8-9-24-23(15-21)30(3)27(33)25(34-24)14-20-6-4-7-22(28)13-20/h4,6-9,13-15,18-19H,5,10-12,16-17H2,1-3H3,(H,29,32)/b25-14-/t18-,19-/m0/s1
• InChIKey: KUZDAWGVCLCHET-KLLVMDPRSA-N
• XLogP: 5.55
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.09
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 92657103) is (2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is C[C@H]1C[C@H](C)CN(CCCNC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(Cl)c2)S3)C1.

What is the InChIKey of (2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is KUZDAWGVCLCHET-KLLVMDPRSA-N. The full InChI is InChI=1S/C27H32ClN3O2S/c1-18-12-19(2)17-31(16-18)11-5-10-29-26(32)21-8-9-24-23(15-21)30(3)27(33)25(34-24)14-20-6-4-7-22(28)13-20/h4,6-9,13-15,18-19H,5,10-12,16-17H2,1-3H3,(H,29,32)/b25-14-/t18-,19-/m0/s1.

What are the key properties of (2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

(2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 498.09 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92657103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).