N-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide

C20H24N4O4S — CID 134787489

IUPACN-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCC3(CNS(=O)(=O)c4cccnc4O3)C2)cc1
InChIInChI=1S/C20H24N4O4S/c1-15(25)23-17-7-5-16(6-8-17)12-24-11-3-9-20(14-24)13-22-29(26,27)18-4-2-10-21-19(18)28-20/h2,4-8,10,22H,3,9,11-14H2,1H3,(H,23,25)
InChIKeyVUPIMUGPXDCRHR-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.75
Rot. Bonds3

About N-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide

N-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide (PubChem CID 134787489) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide
PubChem CID134787489
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCC3(CNS(=O)(=O)c4cccnc4O3)C2)cc1
InChIInChI=1S/C20H24N4O4S/c1-15(25)23-17-7-5-16(6-8-17)12-24-11-3-9-20(14-24)13-22-29(26,27)18-4-2-10-21-19(18)28-20/h2,4-8,10,22H,3,9,11-14H2,1H3,(H,23,25)
InChIKeyVUPIMUGPXDCRHR-UHFFFAOYSA-N
XLogP1.75
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]-N-(pyridin-4-ylmethyl)acetamide
CID 1266229
2-(4-{[(4-methylphenyl)amino]sulfonyl}phenoxy)-N-(3-pyridinylmethyl)acetamide
CID 2240603
2-(4-{[(2-methylphenyl)amino]sulfonyl}phenoxy)-N-(3-pyridinylmethyl)acetamide
CID 2711914
Synthesis of N-[7-amino-5-(toluene-3-sulfonyl)-5,6,7,8-tetrahydro-9-oxa-1,5-diaza-benzocyclohepten-3-yl]-2,2,2-trifluoro-acetamide
CID 90011747
US11046710, Example 63
CID 162370683
2-[(4-Ethoxy-benzenesulfonyl)-p-tolyl-amino]-N-pyridin-3-ylmethyl-acetamide
CID 1129967
CID 134791107
CID 134791107
2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]butanamide
CID 72201736
N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 51121185
1'-(Pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
CID 118740593
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide (CID 134787489) is N-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCCC3(CNS(=O)(=O)c4cccnc4O3)C2)cc1.
What is the InChIKey of N-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide?
The InChIKey is VUPIMUGPXDCRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-15(25)23-17-7-5-16(6-8-17)12-24-11-3-9-20(14-24)13-22-29(26,27)18-4-2-10-21-19(18)28-20/h2,4-8,10,22H,3,9,11-14H2,1H3,(H,23,25).
What are the key properties of N-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide?
N-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide has a molecular weight of 416.50 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine]-1'-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 134787489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).