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

C23H22N6O2S — CID 58313021

IUPAC(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC[C@@H](NCc4ccc5ccccc5n4)C3)n2)S1
InChIInChI=1S/C23H22N6O2S/c30-21-20(32-23(31)28-21)12-16-9-10-24-22(27-16)29-11-3-5-18(14-29)25-13-17-8-7-15-4-1-2-6-19(15)26-17/h1-2,4,6-10,12,18,25H,3,5,11,13-14H2,(H,28,30,31)/b20-12-/t18-/m1/s1
InChIKeyYQGAPXHPFXCBLR-BDBXIWDTSA-N
MW446.54 g/mol
LogP3.11
Rot. Bonds5

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

(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58313021) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58313021
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC[C@@H](NCc4ccc5ccccc5n4)C3)n2)S1
InChIInChI=1S/C23H22N6O2S/c30-21-20(32-23(31)28-21)12-16-9-10-24-22(27-16)29-11-3-5-18(14-29)25-13-17-8-7-15-4-1-2-6-19(15)26-17/h1-2,4,6-10,12,18,25H,3,5,11,13-14H2,(H,28,30,31)/b20-12-/t18-/m1/s1
InChIKeyYQGAPXHPFXCBLR-BDBXIWDTSA-N
XLogP3.11
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(5E)-5-[[2-[3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310867
5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123444582
5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992125
(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312893
5-[[2-(3-hydroxypiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76757026
5-[[2-[4-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123762643
(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312832
[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 123650102
(5E)-5-[[2-[4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310737
(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-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87326189
(5Z)-5-[[2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312886

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58313021) is (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3CCC[C@@H](NCc4ccc5ccccc5n4)C3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YQGAPXHPFXCBLR-BDBXIWDTSA-N. The full InChI is InChI=1S/C23H22N6O2S/c30-21-20(32-23(31)28-21)12-16-9-10-24-22(27-16)29-11-3-5-18(14-29)25-13-17-8-7-15-4-1-2-6-19(15)26-17/h1-2,4,6-10,12,18,25H,3,5,11,13-14H2,(H,28,30,31)/b20-12-/t18-/m1/s1.
What are the key properties of (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 446.54 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58313021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).