4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C21H26N4O4S — CID 155881246

IUPAC4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1cc(C)n(CC(=O)N2CCC3(CC2)N(Cc2ccccc2)C(=O)CS3(=O)=O)n1
InChIInChI=1S/C21H26N4O4S/c1-16-12-17(2)25(22-16)14-19(26)23-10-8-21(9-11-23)24(20(27)15-30(21,28)29)13-18-6-4-3-5-7-18/h3-7,12H,8-11,13-15H2,1-2H3
InChIKeyCHTFHSMVFFWGNT-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.28
Rot. Bonds4

About 4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 155881246) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID155881246
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1cc(C)n(CC(=O)N2CCC3(CC2)N(Cc2ccccc2)C(=O)CS3(=O)=O)n1
InChIInChI=1S/C21H26N4O4S/c1-16-12-17(2)25(22-16)14-19(26)23-10-8-21(9-11-23)24(20(27)15-30(21,28)29)13-18-6-4-3-5-7-18/h3-7,12H,8-11,13-15H2,1-2H3
InChIKeyCHTFHSMVFFWGNT-UHFFFAOYSA-N
XLogP1.28
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 155881390
4-benzyl-8-(1,3-oxazole-4-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 155881107
1-benzyl-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazine-2-carboxamide
CID 110086456
4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-(2-phenylethyl)piperazin-2-one
CID 91771683
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27009750
8-[2-(2-methylphenyl)acetyl]-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923824
2-(3,5-dimethylpyrazol-1-yl)-1-[(3R)-4-methyl-3-phenylpiperazin-1-yl]ethanone
CID 124961259
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
CID 70718408
(2S)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 124956948
(2R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 124956947
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone
CID 59564554

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 155881246) is 4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is Cc1cc(C)n(CC(=O)N2CCC3(CC2)N(Cc2ccccc2)C(=O)CS3(=O)=O)n1.
What is the InChIKey of 4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is CHTFHSMVFFWGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-16-12-17(2)25(22-16)14-19(26)23-10-8-21(9-11-23)24(20(27)15-30(21,28)29)13-18-6-4-3-5-7-18/h3-7,12H,8-11,13-15H2,1-2H3.
What are the key properties of 4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 430.53 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 155881246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).