1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one

C21H26N4O5S — CID 97440746

IUPAC1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one
SMILESCC(=O)CN1CC2(CCN(C(=O)c3cncn3C)CC2)COc2ccccc2S1(=O)=O
InChIInChI=1S/C21H26N4O5S/c1-16(26)12-25-13-21(14-30-18-5-3-4-6-19(18)31(25,28)29)7-9-24(10-8-21)20(27)17-11-22-15-23(17)2/h3-6,11,15H,7-10,12-14H2,1-2H3
InChIKeyXYVATYUBUSGBAT-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.31
Rot. Bonds3

About 1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one

1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one (PubChem CID 97440746) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one
PubChem CID97440746
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one
SMILESCC(=O)CN1CC2(CCN(C(=O)c3cncn3C)CC2)COc2ccccc2S1(=O)=O
InChIInChI=1S/C21H26N4O5S/c1-16(26)12-25-13-21(14-30-18-5-3-4-6-19(18)31(25,28)29)7-9-24(10-8-21)20(27)17-11-22-15-23(17)2/h3-6,11,15H,7-10,12-14H2,1-2H3
InChIKeyXYVATYUBUSGBAT-UHFFFAOYSA-N
XLogP1.31
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[1,1-dioxo-2-(2-oxopropyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]-3-methylbutan-1-one
CID 155899844
1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one
CID 97440740
furan-3-yl-[2-(2-methoxyethyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]methanone
CID 97361206
1-[2-(2-methoxyethyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]propan-1-one
CID 97440698
furan-2-yl-[2-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]methanone
CID 97361185
2-(1'-ethyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl)-N-methylacetamide
CID 97440776
methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate
CID 97440758
N,N,2-trimethyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-carboxamide
CID 97361162
2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440667
N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide
CID 155873773
1'-benzyl-2-ethylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440661
2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97410450

Frequently Asked Questions

What is the IUPAC name of 1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one?
The IUPAC name of 1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one (CID 97440746) is 1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one.
What is the SMILES notation for 1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one?
The canonical SMILES for 1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one is CC(=O)CN1CC2(CCN(C(=O)c3cncn3C)CC2)COc2ccccc2S1(=O)=O.
What is the InChIKey of 1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one?
The InChIKey is XYVATYUBUSGBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-16(26)12-25-13-21(14-30-18-5-3-4-6-19(18)31(25,28)29)7-9-24(10-8-21)20(27)17-11-22-15-23(17)2/h3-6,11,15H,7-10,12-14H2,1-2H3.
What are the key properties of 1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one?
1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one has a molecular weight of 446.53 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one is sourced from PubChem (CID 97440746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).