N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride

C22H20ClN3OS — CID 163329363

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
SMILESCc1ccc(SCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1.Cl
InChIInChI=1S/C22H19N3OS.ClH/c1-15-6-12-18(13-7-15)27-14-21(26)23-17-10-8-16(9-11-17)22-24-19-4-2-3-5-20(19)25-22;/h2-13H,14H2,1H3,(H,23,26)(H,24,25);1H
InChIKeyNRFUPNUDTBXQCP-UHFFFAOYSA-N
MW409.94 g/mol
LogP5.69
Rot. Bonds5

About N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride

N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride (PubChem CID 163329363) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
PubChem CID163329363
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
SMILESCc1ccc(SCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1.Cl
InChIInChI=1S/C22H19N3OS.ClH/c1-15-6-12-18(13-7-15)27-14-21(26)23-17-10-8-16(9-11-17)22-24-19-4-2-3-5-20(19)25-22;/h2-13H,14H2,1H3,(H,23,26)(H,24,25);1H
InChIKeyNRFUPNUDTBXQCP-UHFFFAOYSA-N
XLogP5.69
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 43021407
2-[[5-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 10791039
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
CID 767937
N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide
CID 101392453
2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 172640669
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
CID 3680939
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 1231029
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43008896
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 1369927
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 46339370
N-(4-anilinophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 1244966
methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate
CID 118717470

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride (CID 163329363) is N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride is Cc1ccc(SCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1.Cl.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride?
The InChIKey is NRFUPNUDTBXQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS.ClH/c1-15-6-12-18(13-7-15)27-14-21(26)23-17-10-8-16(9-11-17)22-24-19-4-2-3-5-20(19)25-22;/h2-13H,14H2,1H3,(H,23,26)(H,24,25);1H.
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride?
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride has a molecular weight of 409.94 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride is sourced from PubChem (CID 163329363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).