N-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide

C22H20N4O2S — CID 10179372

IUPACN-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide
SMILESCOc1ccc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1
InChIInChI=1S/C22H20N4O2S/c1-28-16-10-11-19-20(12-16)26-22(25-19)29-13-14-6-8-15(9-7-14)21(27)24-18-5-3-2-4-17(18)23/h2-12H,13,23H2,1H3,(H,24,27)(H,25,26)
InChIKeyQKVOWBOTBUOZJM-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.70
Rot. Bonds6

About N-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide

N-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 10179372) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide
PubChem CID10179372
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide
SMILESCOc1ccc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1
InChIInChI=1S/C22H20N4O2S/c1-28-16-10-11-19-20(12-16)26-22(25-19)29-13-14-6-8-15(9-7-14)21(27)24-18-5-3-2-4-17(18)23/h2-12H,13,23H2,1H3,(H,24,27)(H,25,26)
InChIKeyQKVOWBOTBUOZJM-UHFFFAOYSA-N
XLogP4.70
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-({[4-({2-[(methoxycarbonyl)amino]-1H-1,3-benzodiazol-6-yl}oxy)phenyl]carbamoyl}amino)benzoic acid
CID 10276395
Benzimidazole-urea, 47
CID 17755232
methyl 2-(2-((5-methoxy-1H-benzo(d)imidazol-2-yl)thio)acetamido)benzoate
CID 1002773
N-benzyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1387415
2-[(5-methoxy-1H-benzimidazol-2-yl)thio]acetamide
CID 606455
6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 702869
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 1399896
2-(benzylsulfanyl)-6-methoxy-1H-1,3-benzodiazole
CID 4384047
(4-Methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone
CID 5219869
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
CID 872164
2-[(5-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxybenzyl)acetamide
CID 1348333
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1400028

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide (CID 10179372) is N-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide is COc1ccc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1.
What is the InChIKey of N-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is QKVOWBOTBUOZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-28-16-10-11-19-20(12-16)26-22(25-19)29-13-14-6-8-15(9-7-14)21(27)24-18-5-3-2-4-17(18)23/h2-12H,13,23H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide?
N-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 404.50 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 10179372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).