ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C17H23N5O5S2 — CID 43008060

IUPACethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)s1
InChIInChI=1S/C17H23N5O5S2/c1-3-27-12(24)9-28-16-21-20-14(29-16)18-11(23)8-22-13(25)17(19-15(22)26)7-5-4-6-10(17)2/h10H,3-9H2,1-2H3,(H,19,26)(H,18,20,23)
InChIKeyWODNQDAJGDLHCX-UHFFFAOYSA-N
MW441.54 g/mol
LogP1.63
Rot. Bonds7

About ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 43008060) has the molecular formula C17H23N5O5S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID43008060
Molecular FormulaC17H23N5O5S2
Molecular Weight441.54 g/mol
Exact Mass441.11
IUPAC Nameethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)s1
InChIInChI=1S/C17H23N5O5S2/c1-3-27-12(24)9-28-16-21-20-14(29-16)18-11(23)8-22-13(25)17(19-15(22)26)7-5-4-6-10(17)2/h10H,3-9H2,1-2H3,(H,19,26)(H,18,20,23)
InChIKeyWODNQDAJGDLHCX-UHFFFAOYSA-N
XLogP1.63
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[[5-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336859
N-carbamoyl-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703407
ethyl 2-[[5-[[2-[(4R)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 51565092
ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate
CID 40881144
ethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
CID 2585146
N-methoxy-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 46565248
ethyl 1-[[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]cyclohexane-1-carboxylate
CID 51956757
N-(1,3-benzothiazol-2-yl)-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 8882105
N-methyl-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 3970224
2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-(4-methylphenyl)acetamide
CID 2703485
N-(3,5-dimethylphenyl)-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703524
2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2585053

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 43008060) is ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)s1.
What is the InChIKey of ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is WODNQDAJGDLHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O5S2/c1-3-27-12(24)9-28-16-21-20-14(29-16)18-11(23)8-22-13(25)17(19-15(22)26)7-5-4-6-10(17)2/h10H,3-9H2,1-2H3,(H,19,26)(H,18,20,23).
What are the key properties of ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 441.54 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 43008060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).