(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H23N5O2S — CID 161468501

IUPAC(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4)CC3)n2)S1
InChIInChI=1S/C21H23N5O2S/c27-20-18(29-21(28)26-20)11-17-7-9-23-19(25-17)10-14-3-5-16(6-4-14)24-13-15-2-1-8-22-12-15/h1-2,7-9,11-12,14,16,24H,3-6,10,13H2,(H,26,27,28)/b18-11-
InChIKeyWCTIFMCDFQYIJB-WQRHYEAKSA-N
MW409.52 g/mol
LogP3.09
Rot. Bonds6

About (5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 161468501) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID161468501
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4)CC3)n2)S1
InChIInChI=1S/C21H23N5O2S/c27-20-18(29-21(28)26-20)11-17-7-9-23-19(25-17)10-14-3-5-16(6-4-14)24-13-15-2-1-8-22-12-15/h1-2,7-9,11-12,14,16,24H,3-6,10,13H2,(H,26,27,28)/b18-11-
InChIKeyWCTIFMCDFQYIJB-WQRHYEAKSA-N
XLogP3.09
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

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-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 147846771
(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 162016801
(5Z)-5-[[2-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 153272203
(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 160834565
1-N,4-N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 139088209
5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123329961
5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123979726
(5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 157454776
(5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126728422
chloromethyl acetate;[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 157256214

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 161468501) is (5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WCTIFMCDFQYIJB-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H23N5O2S/c27-20-18(29-21(28)26-20)11-17-7-9-23-19(25-17)10-14-3-5-16(6-4-14)24-13-15-2-1-8-22-12-15/h1-2,7-9,11-12,14,16,24H,3-6,10,13H2,(H,26,27,28)/b18-11-.
What are the key properties of (5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 161468501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).