2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide

C21H24N4O2S — CID 112794659

IUPAC2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CSC(C)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H24N4O2S/c1-13-7-6-8-14(2)20(13)25-18(26)11-22-19(27)12-28-15(3)21-23-16-9-4-5-10-17(16)24-21/h4-10,15H,11-12H2,1-3H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyBAOXEONNYKPPBP-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.73
Rot. Bonds7

About 2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide

2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 112794659) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
PubChem CID112794659
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CSC(C)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H24N4O2S/c1-13-7-6-8-14(2)20(13)25-18(26)11-22-19(27)12-28-15(3)21-23-16-9-4-5-10-17(16)24-21/h4-10,15H,11-12H2,1-3H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyBAOXEONNYKPPBP-UHFFFAOYSA-N
XLogP3.73
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 8714374
4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid
CID 119352431
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 8780199
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(3-bromophenyl)acetamide
CID 8713855
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111560551
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 86907323
N-(2-ethyl-6-methylphenyl)-2-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylacetamide
CID 135591687
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride
CID 119525884
N-(1-amino-2-methylpropan-2-yl)-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide
CID 119522351

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide (CID 112794659) is 2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CNC(=O)CSC(C)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is BAOXEONNYKPPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-13-7-6-8-14(2)20(13)25-18(26)11-22-19(27)12-28-15(3)21-23-16-9-4-5-10-17(16)24-21/h4-10,15H,11-12H2,1-3H3,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 396.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 112794659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).