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

C24H23N5O2S — CID 58312893

IUPAC(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC(CCc4ccc5ccccc5n4)CC3)n2)S1
InChIInChI=1S/C24H23N5O2S/c30-22-21(32-24(31)28-22)15-19-9-12-25-23(27-19)29-13-10-16(11-14-29)5-7-18-8-6-17-3-1-2-4-20(17)26-18/h1-4,6,8-9,12,15-16H,5,7,10-11,13-14H2,(H,28,30,31)/b21-15-
InChIKeyKCBRXGRYLDZWRL-QNGOZBTKSA-N
MW445.55 g/mol
LogP4.20
Rot. Bonds5

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

(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312893) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312893
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC(CCc4ccc5ccccc5n4)CC3)n2)S1
InChIInChI=1S/C24H23N5O2S/c30-22-21(32-24(31)28-22)15-19-9-12-25-23(27-19)29-13-10-16(11-14-29)5-7-18-8-6-17-3-1-2-4-20(17)26-18/h1-4,6,8-9,12,15-16H,5,7,10-11,13-14H2,(H,28,30,31)/b21-15-
InChIKeyKCBRXGRYLDZWRL-QNGOZBTKSA-N
XLogP4.20
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
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

(5Z)-5-[[2-[(3R)-3-(quinolin-2-ylmethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58313021
5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992526
(5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 159813021
(5Z)-5-[[2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312886
(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53250342
5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145005
(5Z)-5-[[2-[4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87326189
(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
(5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312932
5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76756967
(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-(dimethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53252410

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312893) is (5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CCc4ccc5ccccc5n4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KCBRXGRYLDZWRL-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H23N5O2S/c30-22-21(32-24(31)28-22)15-19-9-12-25-23(27-19)29-13-10-16(11-14-29)5-7-18-8-6-17-3-1-2-4-20(17)26-18/h1-4,6,8-9,12,15-16H,5,7,10-11,13-14H2,(H,28,30,31)/b21-15-.
What are the key properties of (5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 445.55 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).