2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide

C38H34F2N8O2S — CID 71454001

IUPAC2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
SMILESCc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2)c1C
InChIInChI=1S/C38H34F2N8O2S/c1-23-24(2)36(38(50)46-42-20-34-44-30-8-4-6-10-32(30)48(34)22-26-13-17-28(40)18-14-26)51-35(23)37(49)45-41-19-33-43-29-7-3-5-9-31(29)47(33)21-25-11-15-27(39)16-12-25/h3-18,41-42H,19-22H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyLCLVSCQBSYQVKA-UHFFFAOYSA-N
MW704.81 g/mol
LogP6.31
Rot. Bonds12

About 2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide

2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide (PubChem CID 71454001) has the molecular formula C38H34F2N8O2S and a molecular weight of 704.81 g/mol. Its IUPAC name is 2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide.

Molecular Properties

Compound Name2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
PubChem CID71454001
Molecular FormulaC38H34F2N8O2S
Molecular Weight704.81 g/mol
Exact Mass704.25
IUPAC Name2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
SMILESCc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2)c1C
InChIInChI=1S/C38H34F2N8O2S/c1-23-24(2)36(38(50)46-42-20-34-44-30-8-4-6-10-32(30)48(34)22-26-13-17-28(40)18-14-26)51-35(23)37(49)45-41-19-33-43-29-7-3-5-9-31(29)47(33)21-25-11-15-27(39)16-12-25/h3-18,41-42H,19-22H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyLCLVSCQBSYQVKA-UHFFFAOYSA-N
XLogP6.31
TPSA117.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.81
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The IUPAC name of 2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide (CID 71454001) is 2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide.
What is the SMILES notation for 2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The canonical SMILES for 2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide is Cc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2)c1C.
What is the InChIKey of 2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The InChIKey is LCLVSCQBSYQVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F2N8O2S/c1-23-24(2)36(38(50)46-42-20-34-44-30-8-4-6-10-32(30)48(34)22-26-13-17-28(40)18-14-26)51-35(23)37(49)45-41-19-33-43-29-7-3-5-9-31(29)47(33)21-25-11-15-27(39)16-12-25/h3-18,41-42H,19-22H2,1-2H3,(H,45,49)(H,46,50).
What are the key properties of 2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide has a molecular weight of 704.81 g/mol, XLogP of 6.31, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N',5-N'-bis[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide is sourced from PubChem (CID 71454001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).