3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide

C32H27N3O2S — CID 46102881

IUPAC3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide
SMILESCOc1ccc(CCCNC(=O)c2cncn2-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C32H27N3O2S/c1-37-25-16-14-22(15-17-25)7-6-18-34-32(36)29-20-33-21-35(29)24-9-4-8-23(19-24)26-11-5-12-28-27-10-2-3-13-30(27)38-31(26)28/h2-5,8-17,19-21H,6-7,18H2,1H3,(H,34,36)
InChIKeyKHIVVZSTZWQBGP-UHFFFAOYSA-N
MW517.65 g/mol
LogP7.28
Rot. Bonds8

About 3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide

3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide (PubChem CID 46102881) has the molecular formula C32H27N3O2S and a molecular weight of 517.65 g/mol. Its IUPAC name is 3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide
PubChem CID46102881
Molecular FormulaC32H27N3O2S
Molecular Weight517.65 g/mol
Exact Mass517.18
IUPAC Name3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide
SMILESCOc1ccc(CCCNC(=O)c2cncn2-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C32H27N3O2S/c1-37-25-16-14-22(15-17-25)7-6-18-34-32(36)29-20-33-21-35(29)24-9-4-8-23(19-24)26-11-5-12-28-27-10-2-3-13-30(27)38-31(26)28/h2-5,8-17,19-21H,6-7,18H2,1H3,(H,34,36)
InChIKeyKHIVVZSTZWQBGP-UHFFFAOYSA-N
XLogP7.28
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 57.28
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

3-(3-dibenzothiophen-4-ylphenyl)-N-(2,2-diphenylpropyl)imidazole-4-carboxamide
CID 46101325
3-(3-dibenzothiophen-4-ylphenyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide
CID 46101362
3-(3-dibenzothiophen-4-ylphenyl)-N-[(2R)-heptan-2-yl]imidazole-4-carboxamide
CID 92822182
3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide
CID 75145150
N-[2-(4-methoxyphenoxy)ethyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide
CID 46103109
4-(4-methoxyphenyl)dibenzothiophene
CID 138456987
3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide
CID 154641315
3-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide
CID 46102849
N-[(3-iodophenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
CID 46081597
N-(4-hydroxybutyl)-3-phenylimidazole-4-carboxamide
CID 106843413
N-[3-(4-methoxyphenyl)propyl]-2-(4-phenylphenyl)acetamide
CID 100516355
N-[(2-bromophenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)phenyl]imidazole-4-carboxamide
CID 46103186

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide?
The IUPAC name of 3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide (CID 46102881) is 3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide?
The canonical SMILES for 3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide is COc1ccc(CCCNC(=O)c2cncn2-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of 3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide?
The InChIKey is KHIVVZSTZWQBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O2S/c1-37-25-16-14-22(15-17-25)7-6-18-34-32(36)29-20-33-21-35(29)24-9-4-8-23(19-24)26-11-5-12-28-27-10-2-3-13-30(27)38-31(26)28/h2-5,8-17,19-21H,6-7,18H2,1H3,(H,34,36).
What are the key properties of 3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide?
3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzothiophen-4-ylphenyl)-N-[3-(4-methoxyphenyl)propyl]imidazole-4-carboxamide is sourced from PubChem (CID 46102881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).