(5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C15H19N5O3S — CID 87310956

IUPAC(5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)NC2=O)nc(N2CCC(CN)CC2)n1
InChIInChI=1S/C15H19N5O3S/c1-23-12-7-10(6-11-13(21)19-15(22)24-11)17-14(18-12)20-4-2-9(8-16)3-5-20/h6-7,9H,2-5,8,16H2,1H3,(H,19,21,22)/b11-6+
InChIKeyQLSRQRZBHZOMJZ-IZZDOVSWSA-N
MW349.42 g/mol
LogP0.98
Rot. Bonds4

About (5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87310956) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is (5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87310956
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name(5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2/SC(=O)NC2=O)nc(N2CCC(CN)CC2)n1
InChIInChI=1S/C15H19N5O3S/c1-23-12-7-10(6-11-13(21)19-15(22)24-11)17-14(18-12)20-4-2-9(8-16)3-5-20/h6-7,9H,2-5,8,16H2,1H3,(H,19,21,22)/b11-6+
InChIKeyQLSRQRZBHZOMJZ-IZZDOVSWSA-N
XLogP0.98
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87310956) is (5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)NC2=O)nc(N2CCC(CN)CC2)n1.
What is the InChIKey of (5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QLSRQRZBHZOMJZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-23-12-7-10(6-11-13(21)19-15(22)24-11)17-14(18-12)20-4-2-9(8-16)3-5-20/h6-7,9H,2-5,8,16H2,1H3,(H,19,21,22)/b11-6+.
What are the key properties of (5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 349.42 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87310956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).