(5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H23N5O2S — CID 153272203

IUPAC(5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(CCC3CCN(Cc4cccnc4)CC3)n2)S1
InChIInChI=1S/C21H23N5O2S/c27-20-18(29-21(28)25-20)12-17-5-9-23-19(24-17)4-3-15-6-10-26(11-7-15)14-16-2-1-8-22-13-16/h1-2,5,8-9,12-13,15H,3-4,6-7,10-11,14H2,(H,25,27,28)/b18-12-
InChIKeyWXIVJXFFLDDRQI-PDGQHHTCSA-N
MW409.52 g/mol
LogP3.04
Rot. Bonds6

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

(5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 153272203) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is (5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID153272203
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name(5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(CCC3CCN(Cc4cccnc4)CC3)n2)S1
InChIInChI=1S/C21H23N5O2S/c27-20-18(29-21(28)25-20)12-17-5-9-23-19(24-17)4-3-15-6-10-26(11-7-15)14-16-2-1-8-22-13-16/h1-2,5,8-9,12-13,15H,3-4,6-7,10-11,14H2,(H,25,27,28)/b18-12-
InChIKeyWXIVJXFFLDDRQI-PDGQHHTCSA-N
XLogP3.04
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.04
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-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 161468501
(5Z)-5-[[2-[[4-(4-phenylbutyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 147533641
5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123313275
(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 148501668
(5Z)-5-[[2-[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 159813021
2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanamine;hydrochloride
CID 17245035
5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145005
(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312697
(5E)-5-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310791
N-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide
CID 76757013
3-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridine
CID 86921160
(5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310717

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 153272203) is (5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(CCC3CCN(Cc4cccnc4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WXIVJXFFLDDRQI-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H23N5O2S/c27-20-18(29-21(28)25-20)12-17-5-9-23-19(24-17)4-3-15-6-10-26(11-7-15)14-16-2-1-8-22-13-16/h1-2,5,8-9,12-13,15H,3-4,6-7,10-11,14H2,(H,25,27,28)/b18-12-.
What are the key properties of (5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 153272203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).