(5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C18H17N5O2S — CID 58312796

IUPAC(5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESO=C1CC(=O)/C(=C/c2ccnc(N3CCN(c4ccccn4)CC3)n2)S1
InChIInChI=1S/C18H17N5O2S/c24-14-12-17(25)26-15(14)11-13-4-6-20-18(21-13)23-9-7-22(8-10-23)16-3-1-2-5-19-16/h1-6,11H,7-10,12H2/b15-11-
InChIKeyFLVFGEYVKMHEAV-PTNGSMBKSA-N
MW367.43 g/mol
LogP1.77
Rot. Bonds3

About (5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 58312796) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
PubChem CID58312796
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name(5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESO=C1CC(=O)/C(=C/c2ccnc(N3CCN(c4ccccn4)CC3)n2)S1
InChIInChI=1S/C18H17N5O2S/c24-14-12-17(25)26-15(14)11-13-4-6-20-18(21-13)23-9-7-22(8-10-23)16-3-1-2-5-19-16/h1-6,11H,7-10,12H2/b15-11-
InChIKeyFLVFGEYVKMHEAV-PTNGSMBKSA-N
XLogP1.77
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine
CID 67209159
(5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 58313026
(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 58312752
(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 58312941
(5Z)-5-[[2-[4-[3-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 159024322
(5Z)-5-[[2-[4-[3-[2-(1H-pyrazol-5-yl)-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 161484551
3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76756753
(5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312703
(5Z)-3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312902
(5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 58312788
2-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[4,5-b][1,4]thiazin-6-one
CID 71005540
piperidin-1-yl-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109298462

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 58312796) is (5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(N3CCN(c4ccccn4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is FLVFGEYVKMHEAV-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H17N5O2S/c24-14-12-17(25)26-15(14)11-13-4-6-20-18(21-13)23-9-7-22(8-10-23)16-3-1-2-5-19-16/h1-6,11H,7-10,12H2/b15-11-.
What are the key properties of (5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 367.43 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 58312796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).