8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C19H22N2O4S — CID 146072819

IUPAC8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESC#CCCCC(=O)N1CCC2(CC1)N(c1ccccc1)C(=O)CS2(=O)=O
InChIInChI=1S/C19H22N2O4S/c1-2-3-5-10-17(22)20-13-11-19(12-14-20)21(16-8-6-4-7-9-16)18(23)15-26(19,24)25/h1,4,6-9H,3,5,10-15H2
InChIKeyPYTZSVNBWRXQRZ-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.57
Rot. Bonds4

About 8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 146072819) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID146072819
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESC#CCCCC(=O)N1CCC2(CC1)N(c1ccccc1)C(=O)CS2(=O)=O
InChIInChI=1S/C19H22N2O4S/c1-2-3-5-10-17(22)20-13-11-19(12-14-20)21(16-8-6-4-7-9-16)18(23)15-26(19,24)25/h1,4,6-9H,3,5,10-15H2
InChIKeyPYTZSVNBWRXQRZ-UHFFFAOYSA-N
XLogP1.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923826
8-[2-(2-methylphenyl)acetyl]-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923824
1-(4-phenylpiperazin-1-yl)hex-5-yn-1-one
CID 138529966
8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923811
4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 155881390
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one
CID 134168411
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one
CID 118726243
8-(3-azidopropanoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 146072777
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
7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 146072827
1-(4-ethylpiperidin-1-yl)hex-5-yn-1-one
CID 89040804

Frequently Asked Questions

What is the IUPAC name of 8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 146072819) is 8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is C#CCCCC(=O)N1CCC2(CC1)N(c1ccccc1)C(=O)CS2(=O)=O.
What is the InChIKey of 8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is PYTZSVNBWRXQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-2-3-5-10-17(22)20-13-11-19(12-14-20)21(16-8-6-4-7-9-16)18(23)15-26(19,24)25/h1,4,6-9H,3,5,10-15H2.
What are the key properties of 8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 374.46 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 146072819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).