(5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C17H17N7O2S — CID 118339554

IUPAC(5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ncnc(N3CCCN(c4ccncc4)CC3)n2)S1
InChIInChI=1S/C17H17N7O2S/c25-15-13(27-17(26)22-15)10-14-19-11-20-16(21-14)24-7-1-6-23(8-9-24)12-2-4-18-5-3-12/h2-5,10-11H,1,6-9H2,(H,22,25,26)/b13-10-
InChIKeyFUMXAIQDQVWYJU-RAXLEYEMSA-N
MW383.44 g/mol
LogP1.31
Rot. Bonds3

About (5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118339554) has the molecular formula C17H17N7O2S and a molecular weight of 383.44 g/mol. Its IUPAC name is (5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID118339554
Molecular FormulaC17H17N7O2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name(5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ncnc(N3CCCN(c4ccncc4)CC3)n2)S1
InChIInChI=1S/C17H17N7O2S/c25-15-13(27-17(26)22-15)10-14-19-11-20-16(21-14)24-7-1-6-23(8-9-24)12-2-4-18-5-3-12/h2-5,10-11H,1,6-9H2,(H,22,25,26)/b13-10-
InChIKeyFUMXAIQDQVWYJU-RAXLEYEMSA-N
XLogP1.31
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339267
(5E)-5-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310791
(5E)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1397819
5-[(4-chloropyrimidin-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 76757002
(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-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312886
5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992526
5-[[2-(3-hydroxypiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76757026
5-[[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123350907
5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992125
(5Z)-5-[[6-morpholin-4-yl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339504
5-[[2-[4-[(pyridin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123145394

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118339554) is (5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ncnc(N3CCCN(c4ccncc4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FUMXAIQDQVWYJU-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H17N7O2S/c25-15-13(27-17(26)22-15)10-14-19-11-20-16(21-14)24-7-1-6-23(8-9-24)12-2-4-18-5-3-12/h2-5,10-11H,1,6-9H2,(H,22,25,26)/b13-10-.
What are the key properties of (5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 383.44 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(4-pyridin-4-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118339554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).