(2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide

C16H28N2O2S — CID 7226569

IUPAC(2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCNC(=O)[C@H]1CS[C@@H](CC)N1C(=O)C=C(C)C
InChIInChI=1S/C16H28N2O2S/c1-5-7-8-9-17-16(20)13-11-21-15(6-2)18(13)14(19)10-12(3)4/h10,13,15H,5-9,11H2,1-4H3,(H,17,20)/t13-,15+/m1/s1
InChIKeyLXTRVEWYFWSLFL-HIFRSBDPSA-N
MW312.48 g/mol
LogP2.94
Rot. Bonds7

About (2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide

(2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide (PubChem CID 7226569) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is (2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
PubChem CID7226569
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name(2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCNC(=O)[C@H]1CS[C@@H](CC)N1C(=O)C=C(C)C
InChIInChI=1S/C16H28N2O2S/c1-5-7-8-9-17-16(20)13-11-21-15(6-2)18(13)14(19)10-12(3)4/h10,13,15H,5-9,11H2,1-4H3,(H,17,20)/t13-,15+/m1/s1
InChIKeyLXTRVEWYFWSLFL-HIFRSBDPSA-N
XLogP2.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide (CID 7226569) is (2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide is CCCCCNC(=O)[C@H]1CS[C@@H](CC)N1C(=O)C=C(C)C.
What is the InChIKey of (2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is LXTRVEWYFWSLFL-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-5-7-8-9-17-16(20)13-11-21-15(6-2)18(13)14(19)10-12(3)4/h10,13,15H,5-9,11H2,1-4H3,(H,17,20)/t13-,15+/m1/s1.
What are the key properties of (2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide?
(2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 312.48 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-ethyl-3-(3-methylbut-2-enoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 7226569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).