2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide

C22H25N3O3S — CID 24554303

IUPAC2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
SMILESCOc1ccc(C(C)=O)cc1CSCC(=O)NCCn1c(C)nc2ccccc21
InChIInChI=1S/C22H25N3O3S/c1-15(26)17-8-9-21(28-3)18(12-17)13-29-14-22(27)23-10-11-25-16(2)24-19-6-4-5-7-20(19)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,27)
InChIKeyRUIZCZKORBZJHI-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.61
Rot. Bonds9

About 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide (PubChem CID 24554303) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
PubChem CID24554303
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
SMILESCOc1ccc(C(C)=O)cc1CSCC(=O)NCCn1c(C)nc2ccccc21
InChIInChI=1S/C22H25N3O3S/c1-15(26)17-8-9-21(28-3)18(12-17)13-29-14-22(27)23-10-11-25-16(2)24-19-6-4-5-7-20(19)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,27)
InChIKeyRUIZCZKORBZJHI-UHFFFAOYSA-N
XLogP3.61
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,5-dimethoxyphenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 38091464
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-ethylacetamide
CID 113218284
2-(4-methoxyphenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
CID 40716430
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(1H-benzimidazol-2-yl)acetamide
CID 17447987
2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
CID 71827803
1-(4-acetylphenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 71898971
N-[3-[2-(2-methylbenzimidazol-1-yl)ethylamino]-3-oxopropyl]benzamide
CID 26444000
3-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 40716416
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(2-chlorophenyl)acetamide
CID 8574543
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 55340316
N'-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 8637344
tert-butyl N-[3-[2-(2-methylbenzimidazol-1-yl)ethylamino]-3-oxopropyl]carbamate
CID 40716757

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide (CID 24554303) is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide is COc1ccc(C(C)=O)cc1CSCC(=O)NCCn1c(C)nc2ccccc21.
What is the InChIKey of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide?
The InChIKey is RUIZCZKORBZJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15(26)17-8-9-21(28-3)18(12-17)13-29-14-22(27)23-10-11-25-16(2)24-19-6-4-5-7-20(19)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,27).
What are the key properties of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide?
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 24554303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).