2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide

C22H25N5O2S — CID 25341486

IUPAC2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCN(C(=O)CSc3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C22H25N5O2S/c1-16-6-8-17(9-7-16)23-20(28)14-26-10-12-27(13-11-26)21(29)15-30-22-24-18-4-2-3-5-19(18)25-22/h2-9H,10-15H2,1H3,(H,23,28)(H,24,25)
InChIKeyBJURWGYGEVAAAT-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.75
Rot. Bonds6

About 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide

2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 25341486) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID25341486
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCN(C(=O)CSc3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C22H25N5O2S/c1-16-6-8-17(9-7-16)23-20(28)14-26-10-12-27(13-11-26)21(29)15-30-22-24-18-4-2-3-5-19(18)25-22/h2-9H,10-15H2,1H3,(H,23,28)(H,24,25)
InChIKeyBJURWGYGEVAAAT-UHFFFAOYSA-N
XLogP2.75
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-tert-butylphenyl)acetamide
CID 2387242
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(2-phenylethenyl)phenyl]acetamide
CID 2881771
2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide
CID 78801357
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride
CID 10256727
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340
2-(4-acetylpiperazin-1-yl)-N-(4-methylphenyl)acetamide
CID 2697560
N-(4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135450400
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 6460760
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide
CID 22247154
2-[4-[3-(1H-benzimidazol-2-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 42114646
2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide
CID 31348719
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 39758056

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide (CID 25341486) is 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2CCN(C(=O)CSc3nc4ccccc4[nH]3)CC2)cc1.
What is the InChIKey of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is BJURWGYGEVAAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-16-6-8-17(9-7-16)23-20(28)14-26-10-12-27(13-11-26)21(29)15-30-22-24-18-4-2-3-5-19(18)25-22/h2-9H,10-15H2,1H3,(H,23,28)(H,24,25).
What are the key properties of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide?
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 423.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 25341486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).