8-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C21H22N2O4S — CID 91923827

IUPAC8-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1ccccc1C(=O)N1CCC2(CC1)N(c1ccccc1)C(=O)CS2(=O)=O
InChIInChI=1S/C21H22N2O4S/c1-16-7-5-6-10-18(16)20(25)22-13-11-21(12-14-22)23(17-8-3-2-4-9-17)19(24)15-28(21,26)27/h2-10H,11-15H2,1H3
InChIKeyFSUVUCLIZGGZNS-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.39
Rot. Bonds2

About 8-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

8-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91923827) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 8-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91923827
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name8-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1ccccc1C(=O)N1CCC2(CC1)N(c1ccccc1)C(=O)CS2(=O)=O
InChIInChI=1S/C21H22N2O4S/c1-16-7-5-6-10-18(16)20(25)22-13-11-21(12-14-22)23(17-8-3-2-4-9-17)19(24)15-28(21,26)27/h2-10H,11-15H2,1H3
InChIKeyFSUVUCLIZGGZNS-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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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91923827) is 8-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is Cc1ccccc1C(=O)N1CCC2(CC1)N(c1ccccc1)C(=O)CS2(=O)=O.
What is the InChIKey of 8-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is FSUVUCLIZGGZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-16-7-5-6-10-18(16)20(25)22-13-11-21(12-14-22)23(17-8-3-2-4-9-17)19(24)15-28(21,26)27/h2-10H,11-15H2,1H3.
What are the key properties of 8-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(2-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-(2-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91923827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).