8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C21H22N2O4S — CID 91911654

IUPAC8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)N(c2ccccc2)C(=O)CS3(=O)=O)cc1
InChIInChI=1S/C21H22N2O4S/c1-16-7-9-17(10-8-16)20(25)22-13-11-21(12-14-22)23(18-5-3-2-4-6-18)19(24)15-28(21,26)27/h2-10H,11-15H2,1H3
InChIKeyWBRQFAPIIYWJAQ-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.39
Rot. Bonds2

About 8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91911654) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91911654
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)N(c2ccccc2)C(=O)CS3(=O)=O)cc1
InChIInChI=1S/C21H22N2O4S/c1-16-7-9-17(10-8-16)20(25)22-13-11-21(12-14-22)23(18-5-3-2-4-6-18)19(24)15-28(21,26)27/h2-10H,11-15H2,1H3
InChIKeyWBRQFAPIIYWJAQ-UHFFFAOYSA-N
XLogP2.39
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923811
8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923815
8-(2-chloropropanoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 146072768
8-[2-(2-methylphenyl)acetyl]-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923824
8-(4-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923748
8-(4-ethoxybenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923759
8-benzoyl-4-phenyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 42880770
(3R)-1-methyl-8-(4-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97186506
(4-methylphenyl)-[4-[(1-phenylpyrrolidin-3-yl)amino]piperidin-1-yl]methanone
CID 131931128
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
6-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081832

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91911654) is 8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is Cc1ccc(C(=O)N2CCC3(CC2)N(c2ccccc2)C(=O)CS3(=O)=O)cc1.
What is the InChIKey of 8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is WBRQFAPIIYWJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-16-7-9-17(10-8-16)20(25)22-13-11-21(12-14-22)23(18-5-3-2-4-6-18)19(24)15-28(21,26)27/h2-10H,11-15H2,1H3.
What are the key properties of 8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 398.48 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91911654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).