N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide

C23H26N4O3S — CID 17030577

IUPACN-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
SMILESCSc1cccc(NC(=O)Cn2c(CCNC(=O)C3CCCO3)nc3ccccc32)c1
InChIInChI=1S/C23H26N4O3S/c1-31-17-7-4-6-16(14-17)25-22(28)15-27-19-9-3-2-8-18(19)26-21(27)11-12-24-23(29)20-10-5-13-30-20/h2-4,6-9,14,20H,5,10-13,15H2,1H3,(H,24,29)(H,25,28)
InChIKeyDAYKYEIJUTVENG-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.23
Rot. Bonds8

About N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide

N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide (PubChem CID 17030577) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
PubChem CID17030577
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
SMILESCSc1cccc(NC(=O)Cn2c(CCNC(=O)C3CCCO3)nc3ccccc32)c1
InChIInChI=1S/C23H26N4O3S/c1-31-17-7-4-6-16(14-17)25-22(28)15-27-19-9-3-2-8-18(19)26-21(27)11-12-24-23(29)20-10-5-13-30-20/h2-4,6-9,14,20H,5,10-13,15H2,1H3,(H,24,29)(H,25,28)
InChIKeyDAYKYEIJUTVENG-UHFFFAOYSA-N
XLogP3.23
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 17030588
N-[2-[1-[2-(tert-butylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 17030558
methyl 2-[2-[2-(oxolane-2-carbonylamino)ethyl]benzimidazol-1-yl]acetate
CID 16975447
N-[2-[1-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 17030599
N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 17031223
2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 17031162
2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031456
2-[2-(methoxymethyl)benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 17028829
N-[2-(1-dodecylbenzimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 16975314
N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 16975315
N-(3-methylsulfanylphenyl)-2-[2-(naphthalen-1-ylmethyl)benzimidazol-1-yl]acetamide
CID 17033417
N-[[1-[2-(4-ethoxyanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide
CID 17029228

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide?
The IUPAC name of N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide (CID 17030577) is N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide?
The canonical SMILES for N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide is CSc1cccc(NC(=O)Cn2c(CCNC(=O)C3CCCO3)nc3ccccc32)c1.
What is the InChIKey of N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide?
The InChIKey is DAYKYEIJUTVENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-31-17-7-4-6-16(14-17)25-22(28)15-27-19-9-3-2-8-18(19)26-21(27)11-12-24-23(29)20-10-5-13-30-20/h2-4,6-9,14,20H,5,10-13,15H2,1H3,(H,24,29)(H,25,28).
What are the key properties of N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide?
N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 17030577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).