1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone

C19H21N3O4S — CID 134788176

IUPAC1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC2(CC1)CNS(=O)(=O)c1cccnc1O2
InChIInChI=1S/C19H21N3O4S/c23-17(13-15-5-2-1-3-6-15)22-11-8-19(9-12-22)14-21-27(24,25)16-7-4-10-20-18(16)26-19/h1-7,10,21H,8-9,11-14H2
InChIKeySKCKVNOWPJPJCQ-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.36
Rot. Bonds2

About 1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone

1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone (PubChem CID 134788176) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone
PubChem CID134788176
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC2(CC1)CNS(=O)(=O)c1cccnc1O2
InChIInChI=1S/C19H21N3O4S/c23-17(13-15-5-2-1-3-6-15)22-11-8-19(9-12-22)14-21-27(24,25)16-7-4-10-20-18(16)26-19/h1-7,10,21H,8-9,11-14H2
InChIKeySKCKVNOWPJPJCQ-UHFFFAOYSA-N
XLogP1.36
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone?
The IUPAC name of 1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone (CID 134788176) is 1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone.
What is the SMILES notation for 1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone?
The canonical SMILES for 1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone is O=C(Cc1ccccc1)N1CCC2(CC1)CNS(=O)(=O)c1cccnc1O2.
What is the InChIKey of 1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone?
The InChIKey is SKCKVNOWPJPJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-17(13-15-5-2-1-3-6-15)22-11-8-19(9-12-22)14-21-27(24,25)16-7-4-10-20-18(16)26-19/h1-7,10,21H,8-9,11-14H2.
What are the key properties of 1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone?
1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone has a molecular weight of 387.46 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-1'-yl)-2-phenylethanone is sourced from PubChem (CID 134788176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).