2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide

C24H31N5OS — CID 78776040

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=O)CSC(C)c3nc4ccccc4[nH]3)c(C)c2)CC1
InChIInChI=1S/C24H31N5OS/c1-4-28-11-13-29(14-12-28)19-9-10-20(17(2)15-19)25-23(30)16-31-18(3)24-26-21-7-5-6-8-22(21)27-24/h5-10,15,18H,4,11-14,16H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyHJDXPRVHMJJOCT-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.45
Rot. Bonds7

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide (PubChem CID 78776040) has the molecular formula C24H31N5OS and a molecular weight of 437.61 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
PubChem CID78776040
Molecular FormulaC24H31N5OS
Molecular Weight437.61 g/mol
Exact Mass437.22
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=O)CSC(C)c3nc4ccccc4[nH]3)c(C)c2)CC1
InChIInChI=1S/C24H31N5OS/c1-4-28-11-13-29(14-12-28)19-9-10-20(17(2)15-19)25-23(30)16-31-18(3)24-26-21-7-5-6-8-22(21)27-24/h5-10,15,18H,4,11-14,16H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyHJDXPRVHMJJOCT-UHFFFAOYSA-N
XLogP4.45
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.45
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-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 8714374
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 8780199
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439314
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 8780620
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(3-bromophenyl)acetamide
CID 8713855
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 112794659
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 40809516
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916
2-(4-benzylpiperazin-1-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 30863495
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 24571057
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide (CID 78776040) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide is CCN1CCN(c2ccc(NC(=O)CSC(C)c3nc4ccccc4[nH]3)c(C)c2)CC1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide?
The InChIKey is HJDXPRVHMJJOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5OS/c1-4-28-11-13-29(14-12-28)19-9-10-20(17(2)15-19)25-23(30)16-31-18(3)24-26-21-7-5-6-8-22(21)27-24/h5-10,15,18H,4,11-14,16H2,1-3H3,(H,25,30)(H,26,27).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide has a molecular weight of 437.61 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide is sourced from PubChem (CID 78776040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).