3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one

C21H27N5O3S2 — CID 3337588

IUPAC3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one
SMILESCSc1ncccc1C(=O)N1CCC2(CCN(C(=O)CC3NC(=S)N(C)C3=O)C2)CC1
InChIInChI=1S/C21H27N5O3S2/c1-24-19(29)15(23-20(24)30)12-16(27)26-11-7-21(13-26)5-9-25(10-6-21)18(28)14-4-3-8-22-17(14)31-2/h3-4,8,15H,5-7,9-13H2,1-2H3,(H,23,30)
InChIKeyPOPAOMNQHIJQGL-UHFFFAOYSA-N
MW461.61 g/mol
LogP1.36
Rot. Bonds4

About 3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one

3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 3337588) has the molecular formula C21H27N5O3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID3337588
Molecular FormulaC21H27N5O3S2
Molecular Weight461.61 g/mol
Exact Mass461.16
IUPAC Name3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one
SMILESCSc1ncccc1C(=O)N1CCC2(CCN(C(=O)CC3NC(=S)N(C)C3=O)C2)CC1
InChIInChI=1S/C21H27N5O3S2/c1-24-19(29)15(23-20(24)30)12-16(27)26-11-7-21(13-26)5-9-25(10-6-21)18(28)14-4-3-8-22-17(14)31-2/h3-4,8,15H,5-7,9-13H2,1-2H3,(H,23,30)
InChIKeyPOPAOMNQHIJQGL-UHFFFAOYSA-N
XLogP1.36
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3866845
but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3809575
1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone
CID 3801745
[2-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 3868214
2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79614868
(2-methylsulfanyl-3-pyridinyl)-[2-(5-pyridin-2-ylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3868204
3-(furan-2-yl)-N-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]prop-2-enamide
CID 3720246
N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide
CID 3784698
N-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide
CID 3718684
(2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3867363
2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70714987
8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 170502619

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one (CID 3337588) is 3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one is CSc1ncccc1C(=O)N1CCC2(CCN(C(=O)CC3NC(=S)N(C)C3=O)C2)CC1.
What is the InChIKey of 3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is POPAOMNQHIJQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S2/c1-24-19(29)15(23-20(24)30)12-16(27)26-11-7-21(13-26)5-9-25(10-6-21)18(28)14-4-3-8-22-17(14)31-2/h3-4,8,15H,5-7,9-13H2,1-2H3,(H,23,30).
What are the key properties of 3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one?
3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 461.61 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3337588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).