N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide

C23H25N5OS — CID 134013981

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)NCc2c(C)nn(-c3ccccc3)c2C)nc2ccccc21
InChIInChI=1S/C23H25N5OS/c1-4-27-21-13-9-8-12-20(21)25-23(27)30-15-22(29)24-14-19-16(2)26-28(17(19)3)18-10-6-5-7-11-18/h5-13H,4,14-15H2,1-3H3,(H,24,29)
InChIKeyCGKWAWOPZUVKJP-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.27
Rot. Bonds7

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 134013981) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID134013981
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)NCc2c(C)nn(-c3ccccc3)c2C)nc2ccccc21
InChIInChI=1S/C23H25N5OS/c1-4-27-21-13-9-8-12-20(21)25-23(27)30-15-22(29)24-14-19-16(2)26-28(17(19)3)18-10-6-5-7-11-18/h5-13H,4,14-15H2,1-3H3,(H,24,29)
InChIKeyCGKWAWOPZUVKJP-UHFFFAOYSA-N
XLogP4.27
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide
CID 78810073
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 55340390
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 51181909
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 17474976
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
3-[[[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]amino]methyl]-N-methylbenzamide
CID 55632429
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
CID 4814186
N-[(2S)-butan-2-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171399
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-oxo-4-phenylbutanamide
CID 134013965
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 3333565
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 17435567

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide (CID 134013981) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide is CCn1c(SCC(=O)NCc2c(C)nn(-c3ccccc3)c2C)nc2ccccc21.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is CGKWAWOPZUVKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-4-27-21-13-9-8-12-20(21)25-23(27)30-15-22(29)24-14-19-16(2)26-28(17(19)3)18-10-6-5-7-11-18/h5-13H,4,14-15H2,1-3H3,(H,24,29).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 419.55 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 134013981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).