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

C19H25N5O2S — CID 58312697

IUPAC(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(C[C@H]3CCCN(CC4CCNC4)C3)n2)S1
InChIInChI=1S/C19H25N5O2S/c25-18-16(27-19(26)23-18)9-15-4-6-21-17(22-15)8-13-2-1-7-24(11-13)12-14-3-5-20-10-14/h4,6,9,13-14,20H,1-3,5,7-8,10-12H2,(H,23,25,26)/b16-9-/t13-,14?/m1/s1
InChIKeyFKKDHPIWWRRGDD-XBYHQEQASA-N
MW387.51 g/mol
LogP1.66
Rot. Bonds5

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

(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312697) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is (5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312697
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(C[C@H]3CCCN(CC4CCNC4)C3)n2)S1
InChIInChI=1S/C19H25N5O2S/c25-18-16(27-19(26)23-18)9-15-4-6-21-17(22-15)8-13-2-1-7-24(11-13)12-14-3-5-20-10-14/h4,6,9,13-14,20H,1-3,5,7-8,10-12H2,(H,23,25,26)/b16-9-/t13-,14?/m1/s1
InChIKeyFKKDHPIWWRRGDD-XBYHQEQASA-N
XLogP1.66
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.66
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'}

Analyze (5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312832
(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-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123919815
(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 148501668
(5Z)-5-[[2-[methyl-[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53250648
(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 161468501
5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992526
(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 148796335
(5Z)-5-[[2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312886
(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 162016801
(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53250342
tert-butyl N-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methyl]carbamate
CID 58312863

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312697) is (5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(C[C@H]3CCCN(CC4CCNC4)C3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FKKDHPIWWRRGDD-XBYHQEQASA-N. The full InChI is InChI=1S/C19H25N5O2S/c25-18-16(27-19(26)23-18)9-15-4-6-21-17(22-15)8-13-2-1-7-24(11-13)12-14-3-5-20-10-14/h4,6,9,13-14,20H,1-3,5,7-8,10-12H2,(H,23,25,26)/b16-9-/t13-,14?/m1/s1.
What are the key properties of (5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 387.51 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).