(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C16H19N3O3S — CID 44609164

IUPAC(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIInChI=1S/C16H19N3O3S/c1-22-12-6-2-4-10(8-13-15(20)18-16(21)23-13)14(12)19-7-3-5-11(17)9-19/h2,4,6,8,11H,3,5,7,9,17H2,1H3,(H,18,20,21)/b13-8-/t11-/m1/s1
InChIKeyGJSKIXCETHIGQQ-JYVXZMADSA-N
MW333.41 g/mol
LogP1.95
Rot. Bonds3

About (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 44609164) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID44609164
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIInChI=1S/C16H19N3O3S/c1-22-12-6-2-4-10(8-13-15(20)18-16(21)23-13)14(12)19-7-3-5-11(17)9-19/h2,4,6,8,11H,3,5,7,9,17H2,1H3,(H,18,20,21)/b13-8-/t11-/m1/s1
InChIKeyGJSKIXCETHIGQQ-JYVXZMADSA-N
XLogP1.95
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 44609164) is (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1.
What is the InChIKey of (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GJSKIXCETHIGQQ-JYVXZMADSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-22-12-6-2-4-10(8-13-15(20)18-16(21)23-13)14(12)19-7-3-5-11(17)9-19/h2,4,6,8,11H,3,5,7,9,17H2,1H3,(H,18,20,21)/b13-8-/t11-/m1/s1.
What are the key properties of (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 333.41 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 44609164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).