5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H23N5O3S2 — CID 77144917

IUPAC5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(-c5ccco5)cs4)CC3)n2)S1
InChIInChI=1S/C23H23N5O3S2/c29-21-20(33-23(30)27-21)11-17-3-6-25-22(26-17)28-7-4-15(5-8-28)12-24-13-18-10-16(14-32-18)19-2-1-9-31-19/h1-3,6,9-11,14-15,24H,4-5,7-8,12-13H2,(H,27,29,30)
InChIKeyLHZPVARJEGRWEP-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.13
Rot. Bonds7

About 5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 77144917) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID77144917
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Name5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(-c5ccco5)cs4)CC3)n2)S1
InChIInChI=1S/C23H23N5O3S2/c29-21-20(33-23(30)27-21)11-17-3-6-25-22(26-17)28-7-4-15(5-8-28)12-24-13-18-10-16(14-32-18)19-2-1-9-31-19/h1-3,6,9-11,14-15,24H,4-5,7-8,12-13H2,(H,27,29,30)
InChIKeyLHZPVARJEGRWEP-UHFFFAOYSA-N
XLogP4.13
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 77144917) is 5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(-c5ccco5)cs4)CC3)n2)S1.
What is the InChIKey of 5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LHZPVARJEGRWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c29-21-20(33-23(30)27-21)11-17-3-6-25-22(26-17)28-7-4-15(5-8-28)12-24-13-18-10-16(14-32-18)19-2-1-9-31-19/h1-3,6,9-11,14-15,24H,4-5,7-8,12-13H2,(H,27,29,30).
What are the key properties of 5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 481.60 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[[4-(furan-2-yl)thiophen-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 77144917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).