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

C19H26N2O7S — CID 91911633

IUPAC8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOCCN1C(=O)CS(=O)(=O)C12CCN(C(=O)c1ccc(OC)c(OC)c1)CC2
InChIInChI=1S/C19H26N2O7S/c1-26-11-10-21-17(22)13-29(24,25)19(21)6-8-20(9-7-19)18(23)14-4-5-15(27-2)16(12-14)28-3/h4-5,12H,6-11,13H2,1-3H3
InChIKeyKNBJASBSXWAVLM-UHFFFAOYSA-N
MW426.49 g/mol
LogP0.54
Rot. Bonds6

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

8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91911633) has the molecular formula C19H26N2O7S and a molecular weight of 426.49 g/mol. Its IUPAC name is 8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91911633
Molecular FormulaC19H26N2O7S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Name8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOCCN1C(=O)CS(=O)(=O)C12CCN(C(=O)c1ccc(OC)c(OC)c1)CC2
InChIInChI=1S/C19H26N2O7S/c1-26-11-10-21-17(22)13-29(24,25)19(21)6-8-20(9-7-19)18(23)14-4-5-15(27-2)16(12-14)28-3/h4-5,12H,6-11,13H2,1-3H3
InChIKeyKNBJASBSXWAVLM-UHFFFAOYSA-N
XLogP0.54
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 146072776
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
9-(3-hydroxy-4-methoxybenzoyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72922064
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
3,4-dimethoxy-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 94646312
8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923811
8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91911612
(3,4-dimethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 60818753
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91911633) is 8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is COCCN1C(=O)CS(=O)(=O)C12CCN(C(=O)c1ccc(OC)c(OC)c1)CC2.
What is the InChIKey of 8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is KNBJASBSXWAVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O7S/c1-26-11-10-21-17(22)13-29(24,25)19(21)6-8-20(9-7-19)18(23)14-4-5-15(27-2)16(12-14)28-3/h4-5,12H,6-11,13H2,1-3H3.
What are the key properties of 8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 426.49 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxybenzoyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91911633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).