ethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate

C18H29N3O5S — CID 146088892

IUPACethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(C(=O)C2CSCN2C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C18H29N3O5S/c1-5-26-17(25)16(24)20-8-6-19(7-9-20)15(23)13-11-27-12-21(13)14(22)10-18(2,3)4/h13H,5-12H2,1-4H3
InChIKeyOEQNKWGKICAESM-UHFFFAOYSA-N
MW399.51 g/mol
LogP0.56
Rot. Bonds3

About ethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate

ethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate (PubChem CID 146088892) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate
PubChem CID146088892
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Nameethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(C(=O)C2CSCN2C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C18H29N3O5S/c1-5-26-17(25)16(24)20-8-6-19(7-9-20)15(23)13-11-27-12-21(13)14(22)10-18(2,3)4/h13H,5-12H2,1-4H3
InChIKeyOEQNKWGKICAESM-UHFFFAOYSA-N
XLogP0.56
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 42749081
1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354306
1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
CID 42749085
N-(2-amino-2-ethylbutyl)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 119642900
1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
CID 86895677
N-(2-amino-2-ethylbutyl)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119642899
3,3-dimethyl-1-(4-methyl-1,3-thiazolidin-3-yl)butan-1-one
CID 58364462
1-[4-(4-ethylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 42744753
N-(3-aminobutyl)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 119498502
(4S)-N-[2-(dimethylamino)-2-oxoethyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 95612592
1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylic acid
CID 119166620
1-[4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]propan-1-one
CID 119622415

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate (CID 146088892) is ethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCN(C(=O)C2CSCN2C(=O)CC(C)(C)C)CC1.
What is the InChIKey of ethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate?
The InChIKey is OEQNKWGKICAESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-5-26-17(25)16(24)20-8-6-19(7-9-20)15(23)13-11-27-12-21(13)14(22)10-18(2,3)4/h13H,5-12H2,1-4H3.
What are the key properties of ethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate?
ethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate has a molecular weight of 399.51 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 146088892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).