(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide

C15H26N3O3S+ — CID 9430933

IUPAC(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
SMILESC[C@@H]1C[C@H](C)C[NH+]([C@@H](C)C(=O)NCCN2C(=O)CSC2=O)C1
InChIInChI=1S/C15H25N3O3S/c1-10-6-11(2)8-17(7-10)12(3)14(20)16-4-5-18-13(19)9-22-15(18)21/h10-12H,4-9H2,1-3H3,(H,16,20)/p+1/t10-,11+,12-/m0/s1
InChIKeyWAEVYJUZVAHVIG-TUAOUCFPSA-O
MW328.46 g/mol
LogP-0.25
Rot. Bonds5

About (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide

(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide (PubChem CID 9430933) has the molecular formula C15H26N3O3S+ and a molecular weight of 328.46 g/mol. Its IUPAC name is (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
PubChem CID9430933
Molecular FormulaC15H26N3O3S+
Molecular Weight328.46 g/mol
Exact Mass328.17
IUPAC Name(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
SMILESC[C@@H]1C[C@H](C)C[NH+]([C@@H](C)C(=O)NCCN2C(=O)CSC2=O)C1
InChIInChI=1S/C15H25N3O3S/c1-10-6-11(2)8-17(7-10)12(3)14(20)16-4-5-18-13(19)9-22-15(18)21/h10-12H,4-9H2,1-3H3,(H,16,20)/p+1/t10-,11+,12-/m0/s1
InChIKeyWAEVYJUZVAHVIG-TUAOUCFPSA-O
XLogP-0.25
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 9249150
N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
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(2R)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8890353
2-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 63679671
3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide
CID 130774842
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738660
(2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9248803
(2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9248801
(2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
CID 9459483
3-chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
CID 43470811
2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide
CID 167261153
2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide
CID 166506369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide (CID 9430933) is (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide is C[C@@H]1C[C@H](C)C[NH+]([C@@H](C)C(=O)NCCN2C(=O)CSC2=O)C1.
What is the InChIKey of (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The InChIKey is WAEVYJUZVAHVIG-TUAOUCFPSA-O. The full InChI is InChI=1S/C15H25N3O3S/c1-10-6-11(2)8-17(7-10)12(3)14(20)16-4-5-18-13(19)9-22-15(18)21/h10-12H,4-9H2,1-3H3,(H,16,20)/p+1/t10-,11+,12-/m0/s1.
What are the key properties of (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide has a molecular weight of 328.46 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide is sourced from PubChem (CID 9430933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).