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

C23H23N5O4S — CID 77144916

IUPAC5-[[2-[4-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccc(-c5ccco5)o4)CC3)n2)S1
InChIInChI=1S/C23H23N5O4S/c29-21-20(33-23(30)27-21)12-16-5-8-25-22(26-16)28-9-6-15(7-10-28)13-24-14-17-3-4-19(32-17)18-2-1-11-31-18/h1-5,8,11-12,15,24H,6-7,9-10,13-14H2,(H,27,29,30)
InChIKeyMMHYADSIBKMGDM-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.66
Rot. Bonds7

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

5-[[2-[4-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 77144916) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 5-[[2-[4-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID77144916
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name5-[[2-[4-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccc(-c5ccco5)o4)CC3)n2)S1
InChIInChI=1S/C23H23N5O4S/c29-21-20(33-23(30)27-21)12-16-5-8-25-22(26-16)28-9-6-15(7-10-28)13-24-14-17-3-4-19(32-17)18-2-1-11-31-18/h1-5,8,11-12,15,24H,6-7,9-10,13-14H2,(H,27,29,30)
InChIKeyMMHYADSIBKMGDM-UHFFFAOYSA-N
XLogP3.66
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.66
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-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 77144916) is 5-[[2-[4-[[[5-(furan-2-yl)furan-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-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccc(-c5ccco5)o4)CC3)n2)S1.
What is the InChIKey of 5-[[2-[4-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MMHYADSIBKMGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c29-21-20(33-23(30)27-21)12-16-5-8-25-22(26-16)28-9-6-15(7-10-28)13-24-14-17-3-4-19(32-17)18-2-1-11-31-18/h1-5,8,11-12,15,24H,6-7,9-10,13-14H2,(H,27,29,30).
What are the key properties of 5-[[2-[4-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 465.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 77144916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).