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

C17H26N2O4S — CID 42745425

IUPACethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CSCN2C(=O)C=C(C)C)CC1
InChIInChI=1S/C17H26N2O4S/c1-4-23-17(22)13-5-7-18(8-6-13)16(21)14-10-24-11-19(14)15(20)9-12(2)3/h9,13-14H,4-8,10-11H2,1-3H3
InChIKeyBYMZDEJHUXLWGF-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.66
Rot. Bonds4

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

ethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 42745425) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is ethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID42745425
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Nameethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CSCN2C(=O)C=C(C)C)CC1
InChIInChI=1S/C17H26N2O4S/c1-4-23-17(22)13-5-7-18(8-6-13)16(21)14-10-24-11-19(14)15(20)9-12(2)3/h9,13-14H,4-8,10-11H2,1-3H3
InChIKeyBYMZDEJHUXLWGF-UHFFFAOYSA-N
XLogP1.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(3-propanoyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate
CID 3706919
Ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 4664500
Ethyl 1-(3-pentanoyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate
CID 42744745
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-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate (CID 42745425) is ethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CSCN2C(=O)C=C(C)C)CC1.
What is the InChIKey of ethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is BYMZDEJHUXLWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-4-23-17(22)13-5-7-18(8-6-13)16(21)14-10-24-11-19(14)15(20)9-12(2)3/h9,13-14H,4-8,10-11H2,1-3H3.
What are the key properties of ethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 354.47 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 42745425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).