[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C21H28N2O5S — CID 7630633

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCc1cc(C(=O)COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(C)s1
InChIInChI=1S/C21H28N2O5S/c1-12-7-20(4,5)11-21(8-12)18(26)23(19(27)22-21)9-17(25)28-10-16(24)15-6-13(2)29-14(15)3/h6,12H,7-11H2,1-5H3,(H,22,27)/t12-,21+/m1/s1
InChIKeyNNKKZGNJJQXSSB-GTJPDFRWSA-N
MW420.53 g/mol
LogP3.23
Rot. Bonds5

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 7630633) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID7630633
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCc1cc(C(=O)COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(C)s1
InChIInChI=1S/C21H28N2O5S/c1-12-7-20(4,5)11-21(8-12)18(26)23(19(27)22-21)9-17(25)28-10-16(24)15-6-13(2)29-14(15)3/h6,12H,7-11H2,1-5H3,(H,22,27)/t12-,21+/m1/s1
InChIKeyNNKKZGNJJQXSSB-GTJPDFRWSA-N
XLogP3.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate with MolForge

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Related Compounds

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7630634
(2-oxo-2-thiophen-2-ylethyl) 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652194
[2-(4-ethylphenyl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651777
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 46543943
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 9110126
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652109
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 45100050
[2-(cyclopropylamino)-2-oxoethyl] 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652096
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 41135650
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651798
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651654
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652165

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 7630633) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(C)s1.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is NNKKZGNJJQXSSB-GTJPDFRWSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-12-7-20(4,5)11-21(8-12)18(26)23(19(27)22-21)9-17(25)28-10-16(24)15-6-13(2)29-14(15)3/h6,12H,7-11H2,1-5H3,(H,22,27)/t12-,21+/m1/s1.
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 420.53 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 7630633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).