1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one

C17H28N2O2S — CID 3975060

IUPAC1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one
SMILESCCC1SCC(C(=O)N2CCC(C)CC2)N1C(=O)C=C(C)C
InChIInChI=1S/C17H28N2O2S/c1-5-16-19(15(20)10-12(2)3)14(11-22-16)17(21)18-8-6-13(4)7-9-18/h10,13-14,16H,5-9,11H2,1-4H3
InChIKeyFTEFFDNQTAKERB-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.89
Rot. Bonds3

About 1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one

1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one (PubChem CID 3975060) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one
PubChem CID3975060
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one
SMILESCCC1SCC(C(=O)N2CCC(C)CC2)N1C(=O)C=C(C)C
InChIInChI=1S/C17H28N2O2S/c1-5-16-19(15(20)10-12(2)3)14(11-22-16)17(21)18-8-6-13(4)7-9-18/h10,13-14,16H,5-9,11H2,1-4H3
InChIKeyFTEFFDNQTAKERB-UHFFFAOYSA-N
XLogP2.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 4036924
Ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 4664500
(2R,4R)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7226565
(2R,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7226567
(2S,4R)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7226568
(2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7226569
2-cyclohexyl-N-hexyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carboxamide
CID 42745341
3-(3-methylbut-2-enoyl)-N,2-bis(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42745343
3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
CID 42745344
N-tert-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42745346
N-butyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42745347
N-hexyl-3-(3-methylbut-2-enoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42745349

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one (CID 3975060) is 1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one is CCC1SCC(C(=O)N2CCC(C)CC2)N1C(=O)C=C(C)C.
What is the InChIKey of 1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one?
The InChIKey is FTEFFDNQTAKERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-5-16-19(15(20)10-12(2)3)14(11-22-16)17(21)18-8-6-13(4)7-9-18/h10,13-14,16H,5-9,11H2,1-4H3.
What are the key properties of 1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one?
1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one has a molecular weight of 324.49 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 3975060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).