[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C21H24N4O5 — CID 9071294

IUPAC[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCc1cccc(-c2nnc(COC(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)o2)c1
InChIInChI=1S/C21H24N4O5/c1-13-6-5-8-15(10-13)18-24-23-16(30-18)12-29-17(26)11-25-19(27)21(22-20(25)28)9-4-3-7-14(21)2/h5-6,8,10,14H,3-4,7,9,11-12H2,1-2H3,(H,22,28)/t14-,21+/m1/s1
InChIKeyWBVYUHRAOBEAHV-SZNDQCEHSA-N
MW412.45 g/mol
LogP2.59
Rot. Bonds5

About [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 9071294) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID9071294
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCc1cccc(-c2nnc(COC(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)o2)c1
InChIInChI=1S/C21H24N4O5/c1-13-6-5-8-15(10-13)18-24-23-16(30-18)12-29-17(26)11-25-19(27)21(22-20(25)28)9-4-3-7-14(21)2/h5-6,8,10,14H,3-4,7,9,11-12H2,1-2H3,(H,22,28)/t14-,21+/m1/s1
InChIKeyWBVYUHRAOBEAHV-SZNDQCEHSA-N
XLogP2.59
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate with MolForge

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Related Compounds

(3-methylphenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480653
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955672
(2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469843
1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 9457179
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821532
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55312376
(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469890
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7629699
(3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955418
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955413
(4-bromophenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955751
1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469835

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 9071294) is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is Cc1cccc(-c2nnc(COC(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)o2)c1.
What is the InChIKey of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is WBVYUHRAOBEAHV-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-13-6-5-8-15(10-13)18-24-23-16(30-18)12-29-17(26)11-25-19(27)21(22-20(25)28)9-4-3-7-14(21)2/h5-6,8,10,14H,3-4,7,9,11-12H2,1-2H3,(H,22,28)/t14-,21+/m1/s1.
What are the key properties of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 412.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 9071294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).