N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane

C25H28N4O2S — CID 143508693

IUPACN-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane
SMILESCC.COc1ccc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)n(C)c2c1
InChIInChI=1S/C23H22N4O2S.C2H6/c1-27-21-13-17(29-2)11-12-20(21)26-23(27)30-14-15-7-9-16(10-8-15)22(28)25-19-6-4-3-5-18(19)24;1-2/h3-13H,14,24H2,1-2H3,(H,25,28);1-2H3
InChIKeyKNDNNQMZNROBTM-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.73
Rot. Bonds6

About N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane

N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane (PubChem CID 143508693) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane
PubChem CID143508693
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane
SMILESCC.COc1ccc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)n(C)c2c1
InChIInChI=1S/C23H22N4O2S.C2H6/c1-27-21-13-17(29-2)11-12-20(21)26-23(27)30-14-15-7-9-16(10-8-15)22(28)25-19-6-4-3-5-18(19)24;1-2/h3-13H,14,24H2,1-2H3,(H,25,28);1-2H3
InChIKeyKNDNNQMZNROBTM-UHFFFAOYSA-N
XLogP5.73
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfinylmethyl]benzamide
CID 58926774
N-(2-aminophenyl)-4-[(4-methoxy-2-methylanilino)methyl]benzamide
CID 22478761
N-(4-aminothiophen-3-yl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide
CID 10295050
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 46658492
N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide
CID 11682859
N-(2-amino-4-methoxyphenyl)naphthalene-2-carboxamide
CID 16775616
N-(2-amino-5-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 119420648
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-N-propylbenzimidazole-5-carboxamide
CID 22522475
N-(2,4-dimethylphenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide
CID 1269715
(E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide
CID 155527160
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane?
The IUPAC name of N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane (CID 143508693) is N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane.
What is the SMILES notation for N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane?
The canonical SMILES for N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane is CC.COc1ccc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)n(C)c2c1.
What is the InChIKey of N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane?
The InChIKey is KNDNNQMZNROBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S.C2H6/c1-27-21-13-17(29-2)11-12-20(21)26-23(27)30-14-15-7-9-16(10-8-15)22(28)25-19-6-4-3-5-18(19)24;1-2/h3-13H,14,24H2,1-2H3,(H,25,28);1-2H3.
What are the key properties of N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane?
N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane has a molecular weight of 448.59 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane is sourced from PubChem (CID 143508693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).