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

C27H29N5O2S — CID 71549110

IUPAC(5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc3ncn(-c4ccc(N5CCC(N6CCCCC6)CC5)cc4)c3c2)S1
InChIInChI=1S/C27H29N5O2S/c33-26-25(35-27(34)29-26)17-19-4-9-23-24(16-19)32(18-28-23)22-7-5-20(6-8-22)31-14-10-21(11-15-31)30-12-2-1-3-13-30/h4-9,16-18,21H,1-3,10-15H2,(H,29,33,34)/b25-17-
InChIKeyRMKWRBNJIAPABW-UQQQWYQISA-N
MW487.63 g/mol
LogP4.80
Rot. Bonds4

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

(5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 71549110) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID71549110
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name(5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc3ncn(-c4ccc(N5CCC(N6CCCCC6)CC5)cc4)c3c2)S1
InChIInChI=1S/C27H29N5O2S/c33-26-25(35-27(34)29-26)17-19-4-9-23-24(16-19)32(18-28-23)22-7-5-20(6-8-22)31-14-10-21(11-15-31)30-12-2-1-3-13-30/h4-9,16-18,21H,1-3,10-15H2,(H,29,33,34)/b25-17-
InChIKeyRMKWRBNJIAPABW-UQQQWYQISA-N
XLogP4.80
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 71549110) is (5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc3ncn(-c4ccc(N5CCC(N6CCCCC6)CC5)cc4)c3c2)S1.
What is the InChIKey of (5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RMKWRBNJIAPABW-UQQQWYQISA-N. The full InChI is InChI=1S/C27H29N5O2S/c33-26-25(35-27(34)29-26)17-19-4-9-23-24(16-19)32(18-28-23)22-7-5-20(6-8-22)31-14-10-21(11-15-31)30-12-2-1-3-13-30/h4-9,16-18,21H,1-3,10-15H2,(H,29,33,34)/b25-17-.
What are the key properties of (5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 487.63 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71549110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).