4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide

C21H20N4O2S — CID 6520130

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide
SMILESO=C1CCC/C(=N\NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C21H20N4O2S/c26-17-5-3-4-16(12-17)24-25-20(27)15-10-8-14(9-11-15)13-28-21-22-18-6-1-2-7-19(18)23-21/h1-2,6-11H,3-5,12-13H2,(H,22,23)(H,25,27)/b24-16+
InChIKeyLJCPZXKUCGVEDN-LFVJCYFKSA-N
MW392.48 g/mol
LogP4.08
Rot. Bonds5

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide (PubChem CID 6520130) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide
PubChem CID6520130
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide
SMILESO=C1CCC/C(=N\NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C21H20N4O2S/c26-17-5-3-4-16(12-17)24-25-20(27)15-10-8-14(9-11-15)13-28-21-22-18-6-1-2-7-19(18)23-21/h1-2,6-11H,3-5,12-13H2,(H,22,23)(H,25,27)/b24-16+
InChIKeyLJCPZXKUCGVEDN-LFVJCYFKSA-N
XLogP4.08
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(benzylideneamino)benzamide
CID 4033164
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide
CID 3459224
2-(1H-benzimidazol-2-ylsulfanyl)-N-(cyclohexylideneamino)acetamide
CID 680651
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135558333
4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
CID 6004796
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide
CID 39683302
N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide
CID 2412655
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-6-oxo-1H-pyridazine-3-carbohydrazide
CID 29410898
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-methoxybutyl)benzamide
CID 55724972
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 3555327
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide
CID 46472312

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide (CID 6520130) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide is O=C1CCC/C(=N\NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)C1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide?
The InChIKey is LJCPZXKUCGVEDN-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-17-5-3-4-16(12-17)24-25-20(27)15-10-8-14(9-11-15)13-28-21-22-18-6-1-2-7-19(18)23-21/h1-2,6-11H,3-5,12-13H2,(H,22,23)(H,25,27)/b24-16+.
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide has a molecular weight of 392.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide is sourced from PubChem (CID 6520130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).