pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

C19H19N3O4S — CID 40645640

About pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 40645640) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
• PubChem CID: 40645640
• Molecular Formula: C19H19N3O4S
• Molecular Weight: 385.45 g/mol
• Exact Mass: 385.11
• IUPAC Name: pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
• SMILES: O=C(OCc1ccccn1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
• InChI: InChI=1S/C19H19N3O4S/c23-19(26-13-15-7-3-4-10-20-15)14-6-5-11-22(12-14)18-16-8-1-2-9-17(16)27(24,25)21-18/h1-4,7-10,14H,5-6,11-13H2/t14-/m0/s1
• InChIKey: RTRHPGQCAJXFJR-AWEZNQCLSA-N
• XLogP: 1.99
• TPSA: 88.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.45
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

The IUPAC name of pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 40645640) is pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

What is the SMILES notation for pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

The canonical SMILES for pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is O=C(OCc1ccccn1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.

What is the InChIKey of pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

The InChIKey is RTRHPGQCAJXFJR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-19(26-13-15-7-3-4-10-20-15)14-6-5-11-22(12-14)18-16-8-1-2-9-17(16)27(24,25)21-18/h1-4,7-10,14H,5-6,11-13H2/t14-/m0/s1.

What are the key properties of pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 40645640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).