N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

C22H25N5O2S — CID 6460760

IUPACN-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)CSc3nc4ccc(C)cc4[nH]3)cc2)CC1
InChIInChI=1S/C22H25N5O2S/c1-15-3-8-19-20(13-15)25-22(24-19)30-14-21(29)23-17-4-6-18(7-5-17)27-11-9-26(10-12-27)16(2)28/h3-8,13H,9-12,14H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyIAQCQXAWWFVZQR-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.27
Rot. Bonds5

About N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 6460760) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID6460760
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)CSc3nc4ccc(C)cc4[nH]3)cc2)CC1
InChIInChI=1S/C22H25N5O2S/c1-15-3-8-19-20(13-15)25-22(24-19)30-14-21(29)23-17-4-6-18(7-5-17)27-11-9-26(10-12-27)16(2)28/h3-8,13H,9-12,14H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyIAQCQXAWWFVZQR-UHFFFAOYSA-N
XLogP3.27
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[7-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325035
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 17324815
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163326111
2-[methyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 2522726
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2172545
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2522055
N-[(2R)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522881
N-[(2S)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522885
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
N-(2-methoxyphenyl)-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzamide
CID 2522571

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 6460760) is N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is CC(=O)N1CCN(c2ccc(NC(=O)CSc3nc4ccc(C)cc4[nH]3)cc2)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is IAQCQXAWWFVZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-15-3-8-19-20(13-15)25-22(24-19)30-14-21(29)23-17-4-6-18(7-5-17)27-11-9-26(10-12-27)16(2)28/h3-8,13H,9-12,14H2,1-2H3,(H,23,29)(H,24,25).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 423.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 6460760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).