3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide

C28H38N4OS — CID 23555423

About 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide

3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide (PubChem CID 23555423) has the molecular formula C28H38N4OS and a molecular weight of 478.71 g/mol. Its IUPAC name is 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
• PubChem CID: 23555423
• Molecular Formula: C28H38N4OS
• Molecular Weight: 478.71 g/mol
• Exact Mass: 478.28
• IUPAC Name: 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(C2Sc3ccc(C)cc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1
• InChI: InChI=1S/C28H38N4OS/c1-19-13-14-25-24(17-19)32(16-6-4-5-15-31-20(2)9-7-10-21(31)3)28(33)26(34-25)22-11-8-12-23(18-22)27(29)30/h8,11-14,17-18,20-21,26H,4-7,9-10,15-16H2,1-3H3,(H3,29,30)/t20-,21+,26?
• InChIKey: RLGWSXDFLHICKZ-CPLAMXDQSA-N
• XLogP: 5.89
• TPSA: 73.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.71
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?

The IUPAC name of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide (CID 23555423) is 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide.

What is the SMILES notation for 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?

The canonical SMILES for 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Sc3ccc(C)cc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1.

What is the InChIKey of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?

The InChIKey is RLGWSXDFLHICKZ-CPLAMXDQSA-N. The full InChI is InChI=1S/C28H38N4OS/c1-19-13-14-25-24(17-19)32(16-6-4-5-15-31-20(2)9-7-10-21(31)3)28(33)26(34-25)22-11-8-12-23(18-22)27(29)30/h8,11-14,17-18,20-21,26H,4-7,9-10,15-16H2,1-3H3,(H3,29,30)/t20-,21+,26?.

What are the key properties of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?

3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide has a molecular weight of 478.71 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 23555423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).