1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H24N4O5 — CID 165428107

IUPAC1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)c3ccno3)CC2)C1=O
InChIInChI=1S/C21H24N4O5/c1-29-14-13-24-19(27)21(25(20(24)28)15-16-5-3-2-4-6-16)8-11-23(12-9-21)18(26)17-7-10-22-30-17/h2-7,10H,8-9,11-15H2,1H3
InChIKeyYBOHQSMBFRXDSE-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.76
Rot. Bonds6

About 1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 165428107) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID165428107
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)c3ccno3)CC2)C1=O
InChIInChI=1S/C21H24N4O5/c1-29-14-13-24-19(27)21(25(20(24)28)15-16-5-3-2-4-6-16)8-11-23(12-9-21)18(26)17-7-10-22-30-17/h2-7,10H,8-9,11-15H2,1H3
InChIKeyYBOHQSMBFRXDSE-UHFFFAOYSA-N
XLogP1.76
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid
CID 166613482
1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134891
1-benzyl-8-(4-methyl-1,3-oxazole-5-carbonyl)-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166619184
1-benzyl-3-(2-methoxyethyl)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26133974
1-benzyl-8-[[4-(furan-2-yl)phenyl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26232504
1-benzyl-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166623129
1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166613033
1-benzyl-3-methyl-8-(pyridine-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165421538
1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166616248
1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45164615
1-benzyl-3-propyl-8-(2-pyridin-3-ylacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166616678
1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134800

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 165428107) is 1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)c3ccno3)CC2)C1=O.
What is the InChIKey of 1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is YBOHQSMBFRXDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-29-14-13-24-19(27)21(25(20(24)28)15-16-5-3-2-4-6-16)8-11-23(12-9-21)18(26)17-7-10-22-30-17/h2-7,10H,8-9,11-15H2,1H3.
What are the key properties of 1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 412.45 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 165428107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).