ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate

C19H30N2O4S — CID 4664500

IUPACethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CSC(CC)N2C(=O)C=C(C)C)CC1
InChIInChI=1S/C19H30N2O4S/c1-5-17-21(16(22)11-13(3)4)15(12-26-17)18(23)20-9-7-14(8-10-20)19(24)25-6-2/h11,14-15,17H,5-10,12H2,1-4H3
InChIKeyOEQHHXHPWMVNBG-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.43
Rot. Bonds5

About ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 4664500) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID4664500
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Nameethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CSC(CC)N2C(=O)C=C(C)C)CC1
InChIInChI=1S/C19H30N2O4S/c1-5-17-21(16(22)11-13(3)4)15(12-26-17)18(23)20-9-7-14(8-10-20)19(24)25-6-2/h11,14-15,17H,5-10,12H2,1-4H3
InChIKeyOEQHHXHPWMVNBG-UHFFFAOYSA-N
XLogP2.43
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-(3-propanoyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate
CID 3706919
1-[2-Ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one
CID 3975060
Ethyl 1-(3-pentanoyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate
CID 42744745
Ethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 42745425
Ethyl 1-[3-(cyclopropanecarbonyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 42745622
Ethyl 1-[3-(cyclopropanecarbonyl)-2-propyl-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 42748472
Ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 42749086

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate (CID 4664500) is ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CSC(CC)N2C(=O)C=C(C)C)CC1.
What is the InChIKey of ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is OEQHHXHPWMVNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-5-17-21(16(22)11-13(3)4)15(12-26-17)18(23)20-9-7-14(8-10-20)19(24)25-6-2/h11,14-15,17H,5-10,12H2,1-4H3.
What are the key properties of ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 382.53 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 4664500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).