2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

C21H21N5O2S — CID 24500913

IUPAC2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCc1cccc(-n2ccnc2SC(C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1C
InChIInChI=1S/C21H21N5O2S/c1-12-5-4-6-18(13(12)2)26-10-9-22-21(26)29-14(3)19(27)23-15-7-8-16-17(11-15)25-20(28)24-16/h4-11,14H,1-3H3,(H,23,27)(H2,24,25,28)
InChIKeyAMINAWZNULKBQH-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.78
Rot. Bonds5

About 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 24500913) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
PubChem CID24500913
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCc1cccc(-n2ccnc2SC(C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1C
InChIInChI=1S/C21H21N5O2S/c1-12-5-4-6-18(13(12)2)26-10-9-22-21(26)29-14(3)19(27)23-15-7-8-16-17(11-15)25-20(28)24-16/h4-11,14H,1-3H3,(H,23,27)(H2,24,25,28)
InChIKeyAMINAWZNULKBQH-UHFFFAOYSA-N
XLogP3.78
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 55368272
(2R)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 25390631
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 51236618
2-[[(2S)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide
CID 40675933
(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 40821848
(2S)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7870840
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8977933
N-(2,6-difluorophenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 51236623
N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 43027462
N-(4-chlorophenyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 18226408
(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 33249136
2-(4-acetamidophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46630247

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 24500913) is 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is Cc1cccc(-n2ccnc2SC(C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The InChIKey is AMINAWZNULKBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-12-5-4-6-18(13(12)2)26-10-9-22-21(26)29-14(3)19(27)23-15-7-8-16-17(11-15)25-20(28)24-16/h4-11,14H,1-3H3,(H,23,27)(H2,24,25,28).
What are the key properties of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 407.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 24500913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).