(5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C14H17N5O2S — CID 53250648

IUPAC(5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(c1nccc(/C=C2\SC(=O)NC2=O)n1)[C@@H]1CCCNC1
InChIInChI=1S/C14H17N5O2S/c1-19(10-3-2-5-15-8-10)13-16-6-4-9(17-13)7-11-12(20)18-14(21)22-11/h4,6-7,10,15H,2-3,5,8H2,1H3,(H,18,20,21)/b11-7-/t10-/m1/s1
InChIKeyXIHSWBUBTAZHKW-PAKSIRSJSA-N
MW319.39 g/mol
LogP0.99
Rot. Bonds3

About (5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 53250648) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is (5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID53250648
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name(5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(c1nccc(/C=C2\SC(=O)NC2=O)n1)[C@@H]1CCCNC1
InChIInChI=1S/C14H17N5O2S/c1-19(10-3-2-5-15-8-10)13-16-6-4-9(17-13)7-11-12(20)18-14(21)22-11/h4,6-7,10,15H,2-3,5,8H2,1H3,(H,18,20,21)/b11-7-/t10-/m1/s1
InChIKeyXIHSWBUBTAZHKW-PAKSIRSJSA-N
XLogP0.99
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.99
H-Bond Donors ≤ 52
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

(5E)-5-[[2-[cyclohexyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310713
5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123919815
5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123614488
(5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310717
2-N,2-N,4-N-trimethyl-4-N-piperidin-3-ylpyrimidine-2,4-diamine
CID 64830287
(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312697
(5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310688
5-[[2-(3-hydroxypiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76757026
(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310677
N-methyl-N-[(3S)-piperidin-3-yl]-1,3-thiazol-2-amine
CID 71641107
5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123688975
(5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310667

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 53250648) is (5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(c1nccc(/C=C2\SC(=O)NC2=O)n1)[C@@H]1CCCNC1.
What is the InChIKey of (5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XIHSWBUBTAZHKW-PAKSIRSJSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-19(10-3-2-5-15-8-10)13-16-6-4-9(17-13)7-11-12(20)18-14(21)22-11/h4,6-7,10,15H,2-3,5,8H2,1H3,(H,18,20,21)/b11-7-/t10-/m1/s1.
What are the key properties of (5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 319.39 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 53250648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).