N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide

C23H22ClN3O2S — CID 16975651

IUPACN-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C23H22ClN3O2S/c24-17-8-10-18(11-9-17)29-15-4-14-27-20-6-2-1-5-19(20)26-22(27)12-13-25-23(28)21-7-3-16-30-21/h1-3,5-11,16H,4,12-15H2,(H,25,28)
InChIKeyABADCZAYLACRCC-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.19
Rot. Bonds9

About N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide

N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide (PubChem CID 16975651) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
PubChem CID16975651
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC NameN-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C23H22ClN3O2S/c24-17-8-10-18(11-9-17)29-15-4-14-27-20-6-2-1-5-19(20)26-22(27)12-13-25-23(28)21-7-3-16-30-21/h1-3,5-11,16H,4,12-15H2,(H,25,28)
InChIKeyABADCZAYLACRCC-UHFFFAOYSA-N
XLogP5.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 16975660
N-[2-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 16975607
N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]thiophene-2-carboxamide
CID 16982081
N-[2-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 16975675
4-chloro-N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16984642
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide
CID 16977216
2-(4-chlorophenoxy)-N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978882
N-[2-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 16975605
4-chloro-N-[2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977241
N-[[1-(4-phenoxybutyl)benzimidazol-2-yl]methyl]thiophene-2-carboxamide
CID 16973825
N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide
CID 16982120
N-[2-(1-propylbenzimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 751300

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide (CID 16975651) is N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide is O=C(NCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is ABADCZAYLACRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c24-17-8-10-18(11-9-17)29-15-4-14-27-20-6-2-1-5-19(20)26-22(27)12-13-25-23(28)21-7-3-16-30-21/h1-3,5-11,16H,4,12-15H2,(H,25,28).
What are the key properties of N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide?
N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 439.97 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 16975651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).