N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide

C25H25N5O2S — CID 24593283

IUPACN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)nc2ccccc21
InChIInChI=1S/C25H25N5O2S/c1-17-18(2)30(19-9-5-4-6-10-19)24(20(17)15-26)28-23(31)16-33-25-27-21-11-7-8-12-22(21)29(25)13-14-32-3/h4-12H,13-14,16H2,1-3H3,(H,28,31)
InChIKeyWVLPDDAQURKAGM-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.69
Rot. Bonds8

About N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 24593283) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID24593283
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)nc2ccccc21
InChIInChI=1S/C25H25N5O2S/c1-17-18(2)30(19-9-5-4-6-10-19)24(20(17)15-26)28-23(31)16-33-25-27-21-11-7-8-12-22(21)29(25)13-14-32-3/h4-12H,13-14,16H2,1-3H3,(H,28,31)
InChIKeyWVLPDDAQURKAGM-UHFFFAOYSA-N
XLogP4.69
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 27238877
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 24601262
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 55640162
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33489002
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16598251
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16592423
N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 29350465
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16599562
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 40926714
N-ethyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505804
N-(4-ethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505882
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24592915

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide (CID 24593283) is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide is COCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)nc2ccccc21.
What is the InChIKey of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is WVLPDDAQURKAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-17-18(2)30(19-9-5-4-6-10-19)24(20(17)15-26)28-23(31)16-33-25-27-21-11-7-8-12-22(21)29(25)13-14-32-3/h4-12H,13-14,16H2,1-3H3,(H,28,31).
What are the key properties of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 459.58 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 24593283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).