5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H27N5O3S — CID 78107806

IUPAC5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc3ncn(-c4ccc(N5CCC(N6CCOCC6)CC5)cc4)c3c2)S1
InChIInChI=1S/C26H27N5O3S/c32-25-24(35-26(33)28-25)16-18-1-6-22-23(15-18)31(17-27-22)21-4-2-19(3-5-21)29-9-7-20(8-10-29)30-11-13-34-14-12-30/h1-6,15-17,20H,7-14H2,(H,28,32,33)
InChIKeyYCWGCIRGPLNWJK-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.65
Rot. Bonds4

About 5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 78107806) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID78107806
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc3ncn(-c4ccc(N5CCC(N6CCOCC6)CC5)cc4)c3c2)S1
InChIInChI=1S/C26H27N5O3S/c32-25-24(35-26(33)28-25)16-18-1-6-22-23(15-18)31(17-27-22)21-4-2-19(3-5-21)29-9-7-20(8-10-29)30-11-13-34-14-12-30/h1-6,15-17,20H,7-14H2,(H,28,32,33)
InChIKeyYCWGCIRGPLNWJK-UHFFFAOYSA-N
XLogP3.65
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71549110
(5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89493865
(5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89494105
5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 78107754
5-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 78107858
(5Z)-5-[[3-[4-(4-butylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71549108
(5Z)-5-[[3-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71548978
4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid
CID 10474369
(5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89110198
(5Z)-5-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71548827
5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 78108138
(5Z)-2-(3-chlorophenyl)imino-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137085874

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 78107806) is 5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc3ncn(-c4ccc(N5CCC(N6CCOCC6)CC5)cc4)c3c2)S1.
What is the InChIKey of 5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YCWGCIRGPLNWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c32-25-24(35-26(33)28-25)16-18-1-6-22-23(15-18)31(17-27-22)21-4-2-19(3-5-21)29-9-7-20(8-10-29)30-11-13-34-14-12-30/h1-6,15-17,20H,7-14H2,(H,28,32,33).
What are the key properties of 5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 489.60 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 78107806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).