(5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H23N5O3S — CID 89077729

IUPAC(5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4ccc5occc5c4)CC3)n2)S1
InChIInChI=1S/C23H23N5O3S/c29-21-20(32-23(30)27-21)12-18-3-7-25-22(26-18)28-8-4-15(5-9-28)13-24-14-16-1-2-19-17(11-16)6-10-31-19/h1-3,6-7,10-12,15,24H,4-5,8-9,13-14H2,(H,27,29,30)/b20-12+
InChIKeyUGXACAUQQGXADC-UDWIEESQSA-N
MW449.54 g/mol
LogP3.55
Rot. Bonds6

About (5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89077729) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is (5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID89077729
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name(5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4ccc5occc5c4)CC3)n2)S1
InChIInChI=1S/C23H23N5O3S/c29-21-20(32-23(30)27-21)12-18-3-7-25-22(26-18)28-8-4-15(5-9-28)13-24-14-16-1-2-19-17(11-16)6-10-31-19/h1-3,6-7,10-12,15,24H,4-5,8-9,13-14H2,(H,27,29,30)/b20-12+
InChIKeyUGXACAUQQGXADC-UDWIEESQSA-N
XLogP3.55
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.55
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-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89077729) is (5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4ccc5occc5c4)CC3)n2)S1.
What is the InChIKey of (5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UGXACAUQQGXADC-UDWIEESQSA-N. The full InChI is InChI=1S/C23H23N5O3S/c29-21-20(32-23(30)27-21)12-18-3-7-25-22(26-18)28-8-4-15(5-9-28)13-24-14-16-1-2-19-17(11-16)6-10-31-19/h1-3,6-7,10-12,15,24H,4-5,8-9,13-14H2,(H,27,29,30)/b20-12+.
What are the key properties of (5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 449.54 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[4-[(1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89077729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).