methyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate

C21H28N4O5S — CID 21130502

IUPACmethyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC(=O)C(CC2CCCCC2)N2C(=O)NC3(CCCC3)C2=O)n1
InChIInChI=1S/C21H28N4O5S/c1-30-17(27)14-12-31-19(22-14)23-16(26)15(11-13-7-3-2-4-8-13)25-18(28)21(24-20(25)29)9-5-6-10-21/h12-13,15H,2-11H2,1H3,(H,24,29)(H,22,23,26)
InChIKeySALXGBFRCPTCJK-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.07
Rot. Bonds6

About methyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 21130502) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is methyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID21130502
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Namemethyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC(=O)C(CC2CCCCC2)N2C(=O)NC3(CCCC3)C2=O)n1
InChIInChI=1S/C21H28N4O5S/c1-30-17(27)14-12-31-19(22-14)23-16(26)15(11-13-7-3-2-4-8-13)25-18(28)21(24-20(25)29)9-5-6-10-21/h12-13,15H,2-11H2,1H3,(H,24,29)(H,22,23,26)
InChIKeySALXGBFRCPTCJK-UHFFFAOYSA-N
XLogP3.07
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[[(2S)-3-cyclohexyl-2-[5-(cyclopentylmethyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 91239407
methyl 2-[[2-[(4R)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-cyclohexylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 142094768
methyl 2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 20707096
2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 21130487
methyl 2-[[(2S)-2-(2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)-4-methylpentanoyl]amino]-1,3-thiazole-4-carboxylate
CID 11553886
methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 72995078
2-[[3-cyclohexyl-2-[4-[(3-hydroxyphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22679146
methyl 2-[[(2S)-4-methyl-2-[(4S)-4-(3-methylphenyl)-2,5-dioxoimidazolidin-1-yl]pentanoyl]amino]-1,3-thiazole-4-carboxylate
CID 143200070
methyl 2-[[2-[(4R)-2,5-dioxo-4-[(E)-prop-1-enyl]imidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 143199997
methyl 2-[[2-[4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 76839223
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CID 73048780
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate (CID 21130502) is methyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)C(CC2CCCCC2)N2C(=O)NC3(CCCC3)C2=O)n1.
What is the InChIKey of methyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is SALXGBFRCPTCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-30-17(27)14-12-31-19(22-14)23-16(26)15(11-13-7-3-2-4-8-13)25-18(28)21(24-20(25)29)9-5-6-10-21/h12-13,15H,2-11H2,1H3,(H,24,29)(H,22,23,26).
What are the key properties of methyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
methyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 21130502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).