5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C15H19N5O2S — CID 123350907

IUPAC5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1(CN)CCN(c2nccc(C=C3SC(=O)NC3=O)n2)CC1
InChIInChI=1S/C15H19N5O2S/c1-15(9-16)3-6-20(7-4-15)13-17-5-2-10(18-13)8-11-12(21)19-14(22)23-11/h2,5,8H,3-4,6-7,9,16H2,1H3,(H,19,21,22)
InChIKeyDEDIUPDZPUFYST-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.37
Rot. Bonds3

About 5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123350907) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123350907
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1(CN)CCN(c2nccc(C=C3SC(=O)NC3=O)n2)CC1
InChIInChI=1S/C15H19N5O2S/c1-15(9-16)3-6-20(7-4-15)13-17-5-2-10(18-13)8-11-12(21)19-14(22)23-11/h2,5,8H,3-4,6-7,9,16H2,1H3,(H,19,21,22)
InChIKeyDEDIUPDZPUFYST-UHFFFAOYSA-N
XLogP1.37
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123350907) is 5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC1(CN)CCN(c2nccc(C=C3SC(=O)NC3=O)n2)CC1.
What is the InChIKey of 5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DEDIUPDZPUFYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-15(9-16)3-6-20(7-4-15)13-17-5-2-10(18-13)8-11-12(21)19-14(22)23-11/h2,5,8H,3-4,6-7,9,16H2,1H3,(H,19,21,22).
What are the key properties of 5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 333.42 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123350907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).