(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C24H24N6O3S — CID 58312945

IUPAC(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc2ccc(CN[C@@H]3CCCN(c4nccc(/C=C5\SC(=O)NC5=O)n4)C3)nc12
InChIInChI=1S/C24H24N6O3S/c1-33-19-6-2-4-15-7-8-17(27-21(15)19)13-26-18-5-3-11-30(14-18)23-25-10-9-16(28-23)12-20-22(31)29-24(32)34-20/h2,4,6-10,12,18,26H,3,5,11,13-14H2,1H3,(H,29,31,32)/b20-12-/t18-/m1/s1
InChIKeyBSMHBSWAISZEEK-BDBXIWDTSA-N
MW476.56 g/mol
LogP3.12
Rot. Bonds6

About (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312945) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312945
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc2ccc(CN[C@@H]3CCCN(c4nccc(/C=C5\SC(=O)NC5=O)n4)C3)nc12
InChIInChI=1S/C24H24N6O3S/c1-33-19-6-2-4-15-7-8-17(27-21(15)19)13-26-18-5-3-11-30(14-18)23-25-10-9-16(28-23)12-20-22(31)29-24(32)34-20/h2,4,6-10,12,18,26H,3,5,11,13-14H2,1H3,(H,29,31,32)/b20-12-/t18-/m1/s1
InChIKeyBSMHBSWAISZEEK-BDBXIWDTSA-N
XLogP3.12
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
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-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312945) is (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cccc2ccc(CN[C@@H]3CCCN(c4nccc(/C=C5\SC(=O)NC5=O)n4)C3)nc12.
What is the InChIKey of (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BSMHBSWAISZEEK-BDBXIWDTSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-33-19-6-2-4-15-7-8-17(27-21(15)19)13-26-18-5-3-11-30(14-18)23-25-10-9-16(28-23)12-20-22(31)29-24(32)34-20/h2,4,6-10,12,18,26H,3,5,11,13-14H2,1H3,(H,29,31,32)/b20-12-/t18-/m1/s1.
What are the key properties of (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 476.56 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).