N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide

C26H26N4O2S — CID 50789523

IUPACN-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
SMILESCCC(=O)Nc1ccc(CCc2nc3ccc(C(=O)Nc4cccc(SC)c4)cc3[nH]2)cc1
InChIInChI=1S/C26H26N4O2S/c1-3-25(31)27-19-11-7-17(8-12-19)9-14-24-29-22-13-10-18(15-23(22)30-24)26(32)28-20-5-4-6-21(16-20)33-2/h4-8,10-13,15-16H,3,9,14H2,1-2H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyZQOKINVLLHDVAA-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.67
Rot. Bonds8

About N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide

N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 50789523) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID50789523
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
SMILESCCC(=O)Nc1ccc(CCc2nc3ccc(C(=O)Nc4cccc(SC)c4)cc3[nH]2)cc1
InChIInChI=1S/C26H26N4O2S/c1-3-25(31)27-19-11-7-17(8-12-19)9-14-24-29-22-13-10-18(15-23(22)30-24)26(32)28-20-5-4-6-21(16-20)33-2/h4-8,10-13,15-16H,3,9,14H2,1-2H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyZQOKINVLLHDVAA-UHFFFAOYSA-N
XLogP5.67
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789623
2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide
CID 46335025
N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789572
N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]propanamide
CID 20933779
3-fluoro-4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328987
4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328967
2-[2-(4-acetamidophenyl)ethyl]-N-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 50789590
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46290614
N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789464
4-chloro-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328956
4-(diethylamino)-N-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]benzamide
CID 139827149
4-(aminomethyl)-N-(2-butyl-3H-benzimidazol-5-yl)benzamide
CID 119854404

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide (CID 50789523) is N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide is CCC(=O)Nc1ccc(CCc2nc3ccc(C(=O)Nc4cccc(SC)c4)cc3[nH]2)cc1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is ZQOKINVLLHDVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-3-25(31)27-19-11-7-17(8-12-19)9-14-24-29-22-13-10-18(15-23(22)30-24)26(32)28-20-5-4-6-21(16-20)33-2/h4-8,10-13,15-16H,3,9,14H2,1-2H3,(H,27,31)(H,28,32)(H,29,30).
What are the key properties of N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 50789523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).