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

C24H24N6O2S — CID 123444582

IUPAC5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(CN[C@@H]2CCCN(c3nccc(C=C4SC(=O)NC4=O)n3)C2)c2ccccc2n1
InChIInChI=1S/C24H24N6O2S/c1-15-11-16(19-6-2-3-7-20(19)27-15)13-26-18-5-4-10-30(14-18)23-25-9-8-17(28-23)12-21-22(31)29-24(32)33-21/h2-3,6-9,11-12,18,26H,4-5,10,13-14H2,1H3,(H,29,31,32)/t18-/m1/s1
InChIKeyPVBCVQXTPNBMET-GOSISDBHSA-N
MW460.56 g/mol
LogP3.42
Rot. Bonds5

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

5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123444582) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123444582
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(CN[C@@H]2CCCN(c3nccc(C=C4SC(=O)NC4=O)n3)C2)c2ccccc2n1
InChIInChI=1S/C24H24N6O2S/c1-15-11-16(19-6-2-3-7-20(19)27-15)13-26-18-5-4-10-30(14-18)23-25-9-8-17(28-23)12-21-22(31)29-24(32)33-21/h2-3,6-9,11-12,18,26H,4-5,10,13-14H2,1H3,(H,29,31,32)/t18-/m1/s1
InChIKeyPVBCVQXTPNBMET-GOSISDBHSA-N
XLogP3.42
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123444582) is 5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(CN[C@@H]2CCCN(c3nccc(C=C4SC(=O)NC4=O)n3)C2)c2ccccc2n1.
What is the InChIKey of 5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PVBCVQXTPNBMET-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-15-11-16(19-6-2-3-7-20(19)27-15)13-26-18-5-4-10-30(14-18)23-25-9-8-17(28-23)12-21-22(31)29-24(32)33-21/h2-3,6-9,11-12,18,26H,4-5,10,13-14H2,1H3,(H,29,31,32)/t18-/m1/s1.
What are the key properties of 5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 460.56 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123444582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).