1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide

C17H20N4O3S — CID 118740593

IUPAC1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCCN(Cc3ccccn3)C2)Oc2ncccc21
InChIInChI=1S/C17H20N4O3S/c22-25(23)15-6-3-9-19-16(15)24-17(12-20-25)7-4-10-21(13-17)11-14-5-1-2-8-18-14/h1-3,5-6,8-9,20H,4,7,10-13H2
InChIKeyPPLCZTPTDQFPFK-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.18
Rot. Bonds2

About 1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide

1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide (PubChem CID 118740593) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide.

Molecular Properties

Compound Name1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
PubChem CID118740593
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCCN(Cc3ccccn3)C2)Oc2ncccc21
InChIInChI=1S/C17H20N4O3S/c22-25(23)15-6-3-9-19-16(15)24-17(12-20-25)7-4-10-21(13-17)11-14-5-1-2-8-18-14/h1-3,5-6,8-9,20H,4,7,10-13H2
InChIKeyPPLCZTPTDQFPFK-UHFFFAOYSA-N
XLogP1.18
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 134791107
CID 134791107
1'-(3-Methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide
CID 118740594
1'-(Pyridin-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
CID 118740596
1'-(Pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide
CID 118740597
CID 134788006
CID 134788006
CID 134788160
CID 134788160
CID 134790438
CID 134790438
CID 134788184
CID 134788184
CID 134790175
CID 134790175
CID 134790328
CID 134790328
CID 134787343
CID 134787343
Sdccgsbi-0662846.P001
CID 134787489

Frequently Asked Questions

What is the IUPAC name of 1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide?
The IUPAC name of 1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide (CID 118740593) is 1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide.
What is the SMILES notation for 1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide?
The canonical SMILES for 1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide is O=S1(=O)NCC2(CCCN(Cc3ccccn3)C2)Oc2ncccc21.
What is the InChIKey of 1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide?
The InChIKey is PPLCZTPTDQFPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-25(23)15-6-3-9-19-16(15)24-17(12-20-25)7-4-10-21(13-17)11-14-5-1-2-8-18-14/h1-3,5-6,8-9,20H,4,7,10-13H2.
What are the key properties of 1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide?
1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide has a molecular weight of 360.44 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide is sourced from PubChem (CID 118740593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).