N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide

C22H20N4O2S — CID 11682859

IUPACN-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide
SMILESCOc1ccc2c(c1)[nH]c(=S)n2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C22H20N4O2S/c1-28-16-10-11-20-19(12-16)25-22(29)26(20)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,25,29)
InChIKeyIJBAOCBARTZYCD-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.59
Rot. Bonds5

About N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide

N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide (PubChem CID 11682859) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide
PubChem CID11682859
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide
SMILESCOc1ccc2c(c1)[nH]c(=S)n2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C22H20N4O2S/c1-28-16-10-11-20-19(12-16)25-22(29)26(20)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,25,29)
InChIKeyIJBAOCBARTZYCD-UHFFFAOYSA-N
XLogP4.59
TPSA85.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-amino-2-oxo-3H-benzimidazol-1-yl)methyl]-N-(2-aminophenyl)benzamide
CID 70324748
N-(2-aminophenyl)-4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]benzamide
CID 11675218
N-(2,5-dimethoxyphenyl)-1-ethyl-2-sulfanylidene-3H-benzimidazole-5-carboxamide
CID 17392150
N-(2-aminophenyl)-4-[(5-cyano-2-oxo-3H-benzimidazol-1-yl)methyl]benzamide
CID 11545444
N-(2-aminophenyl)-4-[(2-oxo-5-pyridin-4-yl-3H-benzimidazol-1-yl)methyl]benzamide
CID 11683515
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
N-(2-aminophenyl)-4-[(4-methoxy-2-methylanilino)methyl]benzamide
CID 22478761
N-(2-aminophenyl)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide
CID 20785789
N-(3,5-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215323
N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfinylmethyl]benzamide
CID 58926774
N-(2-aminophenyl)-4-[[3-methyl-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide
CID 59127375
N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3542921

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide (CID 11682859) is N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide is COc1ccc2c(c1)[nH]c(=S)n2Cc1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide?
The InChIKey is IJBAOCBARTZYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-28-16-10-11-20-19(12-16)25-22(29)26(20)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,25,29).
What are the key properties of N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide?
N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide has a molecular weight of 404.50 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 11682859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).