[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

C18H23N3O5S — CID 8646482

About [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 8646482) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
• PubChem CID: 8646482
• Molecular Formula: C18H23N3O5S
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.14
• IUPAC Name: [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
• SMILES: C[C@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)N(C)C
• InChI: InChI=1S/C18H23N3O5S/c1-12(17(22)20(2)3)26-18(23)13-7-6-10-21(11-13)16-14-8-4-5-9-15(14)27(24,25)19-16/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: RZIKVBBPGNEDFI-QWHCGFSZSA-N
• XLogP: 0.87
• TPSA: 96.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

The IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 8646482) is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

What is the SMILES notation for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

The canonical SMILES for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is C[C@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)N(C)C.

What is the InChIKey of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

The InChIKey is RZIKVBBPGNEDFI-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-12(17(22)20(2)3)26-18(23)13-7-6-10-21(11-13)16-14-8-4-5-9-15(14)27(24,25)19-16/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3/t12-,13+/m0/s1.

What are the key properties of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 8646482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).