[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

C19H25N3O5S — CID 135766487

About [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135766487) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

• Compound Name: [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
• PubChem CID: 135766487
• Molecular Formula: C19H25N3O5S
• Molecular Weight: 407.49 g/mol
• Exact Mass: 407.15
• IUPAC Name: [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
• SMILES: C[C@@H](OC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1[C@@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C19H25N3O5S/c1-12-7-6-8-13(2)22(12)19(24)14(3)27-17(23)11-20-18-15-9-4-5-10-16(15)28(25,26)21-18/h4-5,9-10,12-14H,6-8,11H2,1-3H3,(H,20,21)/t12-,13-,14+/m0/s1
• InChIKey: BSINIPCRDFUBBF-MELADBBJSA-N
• XLogP: 1.45
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.49
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?

The IUPAC name of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135766487) is [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

What is the SMILES notation for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?

The canonical SMILES for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is C[C@@H](OC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1[C@@H](C)CCC[C@@H]1C.

What is the InChIKey of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?

The InChIKey is BSINIPCRDFUBBF-MELADBBJSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-12-7-6-8-13(2)22(12)19(24)14(3)27-17(23)11-20-18-15-9-4-5-10-16(15)28(25,26)21-18/h4-5,9-10,12-14H,6-8,11H2,1-3H3,(H,20,21)/t12-,13-,14+/m0/s1.

What are the key properties of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?

[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 407.49 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135766487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).