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

C16H19N3O4S — CID 134789760

IUPAC1'-(furan-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCN(Cc3ccoc3)CC2)Oc2ncccc21
InChIInChI=1S/C16H19N3O4S/c20-24(21)14-2-1-6-17-15(14)23-16(12-18-24)4-7-19(8-5-16)10-13-3-9-22-11-13/h1-3,6,9,11,18H,4-5,7-8,10,12H2
InChIKeyCQGQHMXDSNUABY-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.38
Rot. Bonds2

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

1'-(furan-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide (PubChem CID 134789760) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1'-(furan-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide.

Molecular Properties

Compound Name1'-(furan-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide
PubChem CID134789760
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1'-(furan-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCN(Cc3ccoc3)CC2)Oc2ncccc21
InChIInChI=1S/C16H19N3O4S/c20-24(21)14-2-1-6-17-15(14)23-16(12-18-24)4-7-19(8-5-16)10-13-3-9-22-11-13/h1-3,6,9,11,18H,4-5,7-8,10,12H2
InChIKeyCQGQHMXDSNUABY-UHFFFAOYSA-N
XLogP1.38
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(furan-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide?
The IUPAC name of 1'-(furan-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide (CID 134789760) is 1'-(furan-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide.
What is the SMILES notation for 1'-(furan-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide?
The canonical SMILES for 1'-(furan-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide is O=S1(=O)NCC2(CCN(Cc3ccoc3)CC2)Oc2ncccc21.
What is the InChIKey of 1'-(furan-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide?
The InChIKey is CQGQHMXDSNUABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c20-24(21)14-2-1-6-17-15(14)23-16(12-18-24)4-7-19(8-5-16)10-13-3-9-22-11-13/h1-3,6,9,11,18H,4-5,7-8,10,12H2.
What are the key properties of 1'-(furan-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide?
1'-(furan-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide has a molecular weight of 349.41 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(furan-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide is sourced from PubChem (CID 134789760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).