5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole

C18H22N4OS — CID 23276430

IUPAC5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole
SMILESCCCCOc1ccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)cc1
InChIInChI=1S/C18H22N4OS/c1-2-3-9-23-16-6-4-14(5-7-16)17-12-20-18(22-17)24-10-8-15-11-19-13-21-15/h4-7,11-13H,2-3,8-10H2,1H3,(H,19,21)(H,20,22)
InChIKeyQAQCBZAJKFGONS-UHFFFAOYSA-N
MW342.47 g/mol
LogP4.31
Rot. Bonds9

About 5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole

5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole (PubChem CID 23276430) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole
PubChem CID23276430
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole
SMILESCCCCOc1ccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)cc1
InChIInChI=1S/C18H22N4OS/c1-2-3-9-23-16-6-4-14(5-7-16)17-12-20-18(22-17)24-10-8-15-11-19-13-21-15/h4-7,11-13H,2-3,8-10H2,1H3,(H,19,21)(H,20,22)
InChIKeyQAQCBZAJKFGONS-UHFFFAOYSA-N
XLogP4.31
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-1H-imidazole
CID 3792851
5-(4-Methoxyphenyl)-2-phenyl-1H-imidazole
CID 12024852
4-[3-(4-Butyl-phenoxy)-propyl]-1H-imidazole
CID 21193574
5-(4-Butoxy-phenyl)-1H-imidazole
CID 11275964
1-[(Propan-2-yl)amino]-3-{4-[4-(thiophen-2-yl)-1H-imidazol-2-yl]phenoxy}propan-2-ol
CID 13157406
2-Propanol, 1-[(2-ethoxyethyl)amino]-3-[4-[4-(2-
CID 13621715
1-(tert-butylamino)-3-[4-[(5-thiophen-2-yl-1H-imidazol-2-yl)methyl]phenoxy]propan-2-ol
CID 13621761
4-[4-(4-Fluoro-phenyl)-2-methylsulfanyl-1H-imidazol-5-yl]-2-(thiophen-2-ylmethoxy)-pyridine
CID 44568254
4-(2-ethoxyphenyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3-thiazole
CID 14742529
2-(1H-imidazol-5-ylmethyl)-4-(2-methoxyphenyl)-1,3-thiazole
CID 14742546
2-Propanol, 1-(propylamino)-3-[4-[5-(2-thienyl)-
CID 13621720
4-(M-Propoxyphenyl)-2-[[2-(4-imidazolyl)ethyl]TH
CID 23276200

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole?
The IUPAC name of 5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole (CID 23276430) is 5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole.
What is the SMILES notation for 5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole?
The canonical SMILES for 5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole is CCCCOc1ccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole?
The InChIKey is QAQCBZAJKFGONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-2-3-9-23-16-6-4-14(5-7-16)17-12-20-18(22-17)24-10-8-15-11-19-13-21-15/h4-7,11-13H,2-3,8-10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole?
5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole has a molecular weight of 342.47 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole is sourced from PubChem (CID 23276430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).