(5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C16H21N5O2S — CID 58312703

IUPAC(5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1CCN(c2nccc(/C=C3\SC(=O)N(C)C3=O)n2)CC1
InChIInChI=1S/C16H21N5O2S/c1-11(2)20-6-8-21(9-7-20)15-17-5-4-12(18-15)10-13-14(22)19(3)16(23)24-13/h4-5,10-11H,6-9H2,1-3H3/b13-10-
InChIKeySYJKDLCMGCVPFZ-RAXLEYEMSA-N
MW347.44 g/mol
LogP1.67
Rot. Bonds3

About (5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312703) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is (5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312703
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name(5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1CCN(c2nccc(/C=C3\SC(=O)N(C)C3=O)n2)CC1
InChIInChI=1S/C16H21N5O2S/c1-11(2)20-6-8-21(9-7-20)15-17-5-4-12(18-15)10-13-14(22)19(3)16(23)24-13/h4-5,10-11H,6-9H2,1-3H3/b13-10-
InChIKeySYJKDLCMGCVPFZ-RAXLEYEMSA-N
XLogP1.67
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312902
(5Z)-5-[[2-(cyclohexylamino)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 88931967
(5E)-5-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310791
(5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 58312796
(5Z)-5-[[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312720
2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 173096124
(5Z)-5-[[2-[4-(dimethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53252410
(5Z)-5-[[2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312886
(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310677
5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992526
5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]imidazolidine-2,4-dione
CID 67378799

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312703) is (5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)N1CCN(c2nccc(/C=C3\SC(=O)N(C)C3=O)n2)CC1.
What is the InChIKey of (5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SYJKDLCMGCVPFZ-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-11(2)20-6-8-21(9-7-20)15-17-5-4-12(18-15)10-13-14(22)19(3)16(23)24-13/h4-5,10-11H,6-9H2,1-3H3/b13-10-.
What are the key properties of (5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 347.44 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).