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

C19H23N3O3S — CID 134789634

IUPAC1'-(2-phenylethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCCN(CCc3ccccc3)C2)Oc2ncccc21
InChIInChI=1S/C19H23N3O3S/c23-26(24)17-8-4-11-20-18(17)25-19(14-21-26)10-5-12-22(15-19)13-9-16-6-2-1-3-7-16/h1-4,6-8,11,21H,5,9-10,12-15H2
InChIKeyZKWIZJVPQCMFSJ-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.83
Rot. Bonds3

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

1'-(2-phenylethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide (PubChem CID 134789634) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1'-(2-phenylethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide.

Molecular Properties

Compound Name1'-(2-phenylethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
PubChem CID134789634
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1'-(2-phenylethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCCN(CCc3ccccc3)C2)Oc2ncccc21
InChIInChI=1S/C19H23N3O3S/c23-26(24)17-8-4-11-20-18(17)25-19(14-21-26)10-5-12-22(15-19)13-9-16-6-2-1-3-7-16/h1-4,6-8,11,21H,5,9-10,12-15H2
InChIKeyZKWIZJVPQCMFSJ-UHFFFAOYSA-N
XLogP1.83
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-phenylethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide?
The IUPAC name of 1'-(2-phenylethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide (CID 134789634) is 1'-(2-phenylethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide.
What is the SMILES notation for 1'-(2-phenylethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide?
The canonical SMILES for 1'-(2-phenylethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide is O=S1(=O)NCC2(CCCN(CCc3ccccc3)C2)Oc2ncccc21.
What is the InChIKey of 1'-(2-phenylethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide?
The InChIKey is ZKWIZJVPQCMFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c23-26(24)17-8-4-11-20-18(17)25-19(14-21-26)10-5-12-22(15-19)13-9-16-6-2-1-3-7-16/h1-4,6-8,11,21H,5,9-10,12-15H2.
What are the key properties of 1'-(2-phenylethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide?
1'-(2-phenylethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide has a molecular weight of 373.48 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-phenylethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide is sourced from PubChem (CID 134789634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).