5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H20N6O2S — CID 75992072

IUPAC5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc2[nH]c(C3CCCN(c4nccc(C=C5SC(=O)NC5=O)n4)C3)nc12
InChIInChI=1S/C21H20N6O2S/c1-12-4-2-6-15-17(12)25-18(24-15)13-5-3-9-27(11-13)20-22-8-7-14(23-20)10-16-19(28)26-21(29)30-16/h2,4,6-8,10,13H,3,5,9,11H2,1H3,(H,24,25)(H,26,28,29)
InChIKeyBGKSHYVXTRXEDY-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.37
Rot. Bonds3

About 5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75992072) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID75992072
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc2[nH]c(C3CCCN(c4nccc(C=C5SC(=O)NC5=O)n4)C3)nc12
InChIInChI=1S/C21H20N6O2S/c1-12-4-2-6-15-17(12)25-18(24-15)13-5-3-9-27(11-13)20-22-8-7-14(23-20)10-16-19(28)26-21(29)30-16/h2,4,6-8,10,13H,3,5,9,11H2,1H3,(H,24,25)(H,26,28,29)
InChIKeyBGKSHYVXTRXEDY-UHFFFAOYSA-N
XLogP3.37
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.37
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'}

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Related Compounds

5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992125
5-[[2-(3-hydroxypiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76757026
5-[[2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76756963
(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312832
(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-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312886
(5Z)-5-[[2-[4-(dimethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53252410
5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992526
[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 123650102
5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123960903
N,N-dimethyl-3-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrazin-2-amine
CID 72845571
N,N-dimethyl-3-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrazin-2-amine
CID 97434489

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75992072) is 5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cccc2[nH]c(C3CCCN(c4nccc(C=C5SC(=O)NC5=O)n4)C3)nc12.
What is the InChIKey of 5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BGKSHYVXTRXEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-12-4-2-6-15-17(12)25-18(24-15)13-5-3-9-27(11-13)20-22-8-7-14(23-20)10-16-19(28)26-21(29)30-16/h2,4,6-8,10,13H,3,5,9,11H2,1H3,(H,24,25)(H,26,28,29).
What are the key properties of 5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 420.50 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75992072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).