[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

C19H25N3O5S — CID 8646445

About [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 8646445) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
• PubChem CID: 8646445
• Molecular Formula: C19H25N3O5S
• Molecular Weight: 407.49 g/mol
• Exact Mass: 407.15
• IUPAC Name: [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
• SMILES: CC(C)NC(=O)[C@H](C)OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
• InChI: InChI=1S/C19H25N3O5S/c1-12(2)20-18(23)13(3)27-19(24)14-7-6-10-22(11-14)17-15-8-4-5-9-16(15)28(25,26)21-17/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,20,23)/t13-,14-/m0/s1
• InChIKey: BKDZKLYGYFHTTH-KBPBESRZSA-N
• XLogP: 1.30
• 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	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 8646445) is [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is CC(C)NC(=O)[C@H](C)OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.

What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

The InChIKey is BKDZKLYGYFHTTH-KBPBESRZSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-12(2)20-18(23)13(3)27-19(24)14-7-6-10-22(11-14)17-15-8-4-5-9-16(15)28(25,26)21-17/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,20,23)/t13-,14-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 8646445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).