N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide

C27H31N3O2S — CID 16994844

IUPACN-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
SMILESCCc1ccc(OCCn2c(CCCCCNC(=O)c3cccs3)nc3ccccc32)cc1
InChIInChI=1S/C27H31N3O2S/c1-2-21-13-15-22(16-14-21)32-19-18-30-24-10-6-5-9-23(24)29-26(30)12-4-3-7-17-28-27(31)25-11-8-20-33-25/h5-6,8-11,13-16,20H,2-4,7,12,17-19H2,1H3,(H,28,31)
InChIKeySQRNLDVTAHFDBA-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.88
Rot. Bonds12

About N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide

N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide (PubChem CID 16994844) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
PubChem CID16994844
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC NameN-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
SMILESCCc1ccc(OCCn2c(CCCCCNC(=O)c3cccs3)nc3ccccc32)cc1
InChIInChI=1S/C27H31N3O2S/c1-2-21-13-15-22(16-14-21)32-19-18-30-24-10-6-5-9-23(24)29-26(30)12-4-3-7-17-28-27(31)25-11-8-20-33-25/h5-6,8-11,13-16,20H,2-4,7,12,17-19H2,1H3,(H,28,31)
InChIKeySQRNLDVTAHFDBA-UHFFFAOYSA-N
XLogP5.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.88
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-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]thiophene-2-carboxamide
CID 16982081
N-[5-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
CID 16994838
N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide
CID 16973845
N-[2-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 16975607
N-[5-(1-heptylbenzimidazol-2-yl)pentyl]thiophene-2-carboxamide
CID 16994788
N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide
CID 16990794
N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
CID 16991118
N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
CID 16994935
N-[3-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]propyl]propanamide
CID 16980720
N-[3-(1-dodecylbenzimidazol-2-yl)propyl]thiophene-2-carboxamide
CID 16982052
N-[5-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988882
N-[5-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
CID 16988720

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide (CID 16994844) is N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide is CCc1ccc(OCCn2c(CCCCCNC(=O)c3cccs3)nc3ccccc32)cc1.
What is the InChIKey of N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?
The InChIKey is SQRNLDVTAHFDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-2-21-13-15-22(16-14-21)32-19-18-30-24-10-6-5-9-23(24)29-26(30)12-4-3-7-17-28-27(31)25-11-8-20-33-25/h5-6,8-11,13-16,20H,2-4,7,12,17-19H2,1H3,(H,28,31).
What are the key properties of N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide?
N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide has a molecular weight of 461.63 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide is sourced from PubChem (CID 16994844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).