(2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone

C20H26N2O3S2 — CID 4995125

IUPAC(2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
SMILESCC1=CCC=CC1C(=O)N1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)C1
InChIInChI=1S/C20H26N2O3S2/c1-16-5-2-3-6-17(16)19(23)21-11-8-20(15-21)9-12-22(13-10-20)27(24,25)18-7-4-14-26-18/h3-7,14,17H,2,8-13,15H2,1H3
InChIKeyLXMGXCMMFZOGAN-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.27
Rot. Bonds3

About (2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone

(2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone (PubChem CID 4995125) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is (2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone.

Molecular Properties

Compound Name(2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
PubChem CID4995125
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name(2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
SMILESCC1=CCC=CC1C(=O)N1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)C1
InChIInChI=1S/C20H26N2O3S2/c1-16-5-2-3-6-17(16)19(23)21-11-8-20(15-21)9-12-22(13-10-20)27(24,25)18-7-4-14-26-18/h3-7,14,17H,2,8-13,15H2,1H3
InChIKeyLXMGXCMMFZOGAN-UHFFFAOYSA-N
XLogP3.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 3872100
(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 3710587
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate
CID 74224999
5-methoxy-3-[2-oxo-2-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2,3-dihydroinden-1-one
CID 3831900
4-phenyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid
CID 2564272
piperidin-1-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 4605989
(1S,6R)-3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 27524803
3,4-dimethyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 17377442
1-[8-(benzenesulfonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97385294
cyclobutyl-[4-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methanone
CID 56510993
2-thiophen-2-ylsulfonyl-2,7-diazaspiro[4.4]nonane
CID 82038199
(1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 27521047

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The IUPAC name of (2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone (CID 4995125) is (2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone.
What is the SMILES notation for (2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The canonical SMILES for (2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone is CC1=CCC=CC1C(=O)N1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)C1.
What is the InChIKey of (2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The InChIKey is LXMGXCMMFZOGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-16-5-2-3-6-17(16)19(23)21-11-8-20(15-21)9-12-22(13-10-20)27(24,25)18-7-4-14-26-18/h3-7,14,17H,2,8-13,15H2,1H3.
What are the key properties of (2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
(2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone has a molecular weight of 406.57 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone is sourced from PubChem (CID 4995125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).