4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C26H31ClFN3O2S — CID 92505371

About 4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide

4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 92505371) has the molecular formula C26H31ClFN3O2S and a molecular weight of 504.07 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92505371
• Molecular Formula: C26H31ClFN3O2S
• Molecular Weight: 504.07 g/mol
• Exact Mass: 503.18
• IUPAC Name: 4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: CC[C@H]1CCCCN1CCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
• InChI: InChI=1S/C26H31ClFN3O2S/c1-2-19-7-3-4-13-30(19)14-6-12-29-26(33)18-10-11-24-23(15-18)31(25(32)17-34-24)16-20-21(27)8-5-9-22(20)28/h5,8-11,15,19H,2-4,6-7,12-14,16-17H2,1H3,(H,29,33)/t19-/m0/s1
• InChIKey: QSDARQQTABAUDJ-IBGZPJMESA-N
• XLogP: 5.50
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.07
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 92505371) is 4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide is CC[C@H]1CCCCN1CCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2.

What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is QSDARQQTABAUDJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31ClFN3O2S/c1-2-19-7-3-4-13-30(19)14-6-12-29-26(33)18-10-11-24-23(15-18)31(25(32)17-34-24)16-20-21(27)8-5-9-22(20)28/h5,8-11,15,19H,2-4,6-7,12-14,16-17H2,1H3,(H,29,33)/t19-/m0/s1.

What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 504.07 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92505371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).