N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide

C21H18N4OS — CID 22478843

IUPACN-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H18N4OS/c22-16-5-1-2-6-17(16)23-20(26)15-11-9-14(10-12-15)13-27-21-24-18-7-3-4-8-19(18)25-21/h1-12H,13,22H2,(H,23,26)(H,24,25)
InChIKeyHSSLGYDACJZTFW-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.69
Rot. Bonds5

About N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide

N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide (PubChem CID 22478843) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
PubChem CID22478843
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC NameN-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H18N4OS/c22-16-5-1-2-6-17(16)23-20(26)15-11-9-14(10-12-15)13-27-21-24-18-7-3-4-8-19(18)25-21/h1-12H,13,22H2,(H,23,26)(H,24,25)
InChIKeyHSSLGYDACJZTFW-UHFFFAOYSA-N
XLogP4.69
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide (CID 22478843) is N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide is Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide?
The InChIKey is HSSLGYDACJZTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c22-16-5-1-2-6-17(16)23-20(26)15-11-9-14(10-12-15)13-27-21-24-18-7-3-4-8-19(18)25-21/h1-12H,13,22H2,(H,23,26)(H,24,25).
What are the key properties of N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide?
N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide has a molecular weight of 374.47 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 22478843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).