2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide

C23H28N4O3S — CID 39756303

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCCCCCCOc1ccc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C23H28N4O3S/c1-3-4-5-8-13-30-20-12-11-17(14-21(20)29-2)15-24-27-22(28)16-31-23-25-18-9-6-7-10-19(18)26-23/h6-7,9-12,14-15H,3-5,8,13,16H2,1-2H3,(H,25,26)(H,27,28)/b24-15-
InChIKeyNOODEPTYIQGVCI-IWIPYMOSSA-N
MW440.57 g/mol
LogP4.77
Rot. Bonds12

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 39756303) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID39756303
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCCCCCCOc1ccc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C23H28N4O3S/c1-3-4-5-8-13-30-20-12-11-17(14-21(20)29-2)15-24-27-22(28)16-31-23-25-18-9-6-7-10-19(18)26-23/h6-7,9-12,14-15H,3-5,8,13,16H2,1-2H3,(H,25,26)(H,27,28)/b24-15-
InChIKeyNOODEPTYIQGVCI-IWIPYMOSSA-N
XLogP4.77
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide 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

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]acetamide
CID 39756935
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300424
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 46300693
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300427
[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126030578
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]acetamide
CID 110509326
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 137020883
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 110338129
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110509329
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1365966

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide (CID 39756303) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide is CCCCCCOc1ccc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is NOODEPTYIQGVCI-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-3-4-5-8-13-30-20-12-11-17(14-21(20)29-2)15-24-27-22(28)16-31-23-25-18-9-6-7-10-19(18)26-23/h6-7,9-12,14-15H,3-5,8,13,16H2,1-2H3,(H,25,26)(H,27,28)/b24-15-.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 440.57 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 39756303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).