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

C17H20N4O3S — CID 118740596

IUPAC1'-(pyridin-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCCN(Cc3cccnc3)C2)Oc2ncccc21
InChIInChI=1S/C17H20N4O3S/c22-25(23)15-5-2-8-19-16(15)24-17(12-20-25)6-3-9-21(13-17)11-14-4-1-7-18-10-14/h1-2,4-5,7-8,10,20H,3,6,9,11-13H2
InChIKeyCRVDAMCTXNWLLA-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.18
Rot. Bonds2

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

1'-(pyridin-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide (PubChem CID 118740596) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1'-(pyridin-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide.

Molecular Properties

Compound Name1'-(pyridin-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
PubChem CID118740596
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name1'-(pyridin-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCCN(Cc3cccnc3)C2)Oc2ncccc21
InChIInChI=1S/C17H20N4O3S/c22-25(23)15-5-2-8-19-16(15)24-17(12-20-25)6-3-9-21(13-17)11-14-4-1-7-18-10-14/h1-2,4-5,7-8,10,20H,3,6,9,11-13H2
InChIKeyCRVDAMCTXNWLLA-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
N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-3-pyridinesulfonamide
CID 26407651
4-Benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 118738469
1'-(Pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
CID 118740593
1'-(3-Methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide
CID 118740594
1'-(Pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide
CID 118740597
CID 134786747
CID 134786747
CID 134788006
CID 134788006
CID 134788160
CID 134788160
CID 134790438
CID 134790438
CID 134790888
CID 134790888
CID 134787628
CID 134787628

Frequently Asked Questions

What is the IUPAC name of 1'-(pyridin-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide?
The IUPAC name of 1'-(pyridin-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide (CID 118740596) is 1'-(pyridin-3-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-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide?
The canonical SMILES for 1'-(pyridin-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide is O=S1(=O)NCC2(CCCN(Cc3cccnc3)C2)Oc2ncccc21.
What is the InChIKey of 1'-(pyridin-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide?
The InChIKey is CRVDAMCTXNWLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-25(23)15-5-2-8-19-16(15)24-17(12-20-25)6-3-9-21(13-17)11-14-4-1-7-18-10-14/h1-2,4-5,7-8,10,20H,3,6,9,11-13H2.
What are the key properties of 1'-(pyridin-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide?
1'-(pyridin-3-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-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide is sourced from PubChem (CID 118740596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).