N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide

C20H18N4O3S — CID 8023338

IUPACN-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=O)CSc2nc3ccccc3n2CCC#N)cc1
InChIInChI=1S/C20H18N4O3S/c1-27-15-9-7-14(8-10-15)19(26)23-18(25)13-28-20-22-16-5-2-3-6-17(16)24(20)12-4-11-21/h2-3,5-10H,4,12-13H2,1H3,(H,23,25,26)
InChIKeySTIKAXWDBBZBNX-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.01
Rot. Bonds7

About N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide

N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide (PubChem CID 8023338) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide
PubChem CID8023338
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=O)CSc2nc3ccccc3n2CCC#N)cc1
InChIInChI=1S/C20H18N4O3S/c1-27-15-9-7-14(8-10-15)19(26)23-18(25)13-28-20-22-16-5-2-3-6-17(16)24(20)12-4-11-21/h2-3,5-10H,4,12-13H2,1H3,(H,23,25,26)
InChIKeySTIKAXWDBBZBNX-UHFFFAOYSA-N
XLogP3.01
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile
CID 18163997
4-methoxy-N'-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]benzohydrazide
CID 42089104
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 16500021
4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide
CID 16537815
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 16505827
N-(4-acetylphenyl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 46347549
2-[1-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 3224836
N-(ethylcarbamoyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774728
N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518067
N-ethyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505804
N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 29350465
N-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 3687181

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide (CID 8023338) is N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=O)CSc2nc3ccccc3n2CCC#N)cc1.
What is the InChIKey of N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide?
The InChIKey is STIKAXWDBBZBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-27-15-9-7-14(8-10-15)19(26)23-18(25)13-28-20-22-16-5-2-3-6-17(16)24(20)12-4-11-21/h2-3,5-10H,4,12-13H2,1H3,(H,23,25,26).
What are the key properties of N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide?
N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide has a molecular weight of 394.46 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide is sourced from PubChem (CID 8023338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).