3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide

C24H28FN3O4S — CID 18575448

IUPAC3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
SMILESCCOc1cc(C(=O)NCCSc2ncc(-c3ccc(F)cc3)[nH]2)cc(OCC)c1OCC
InChIInChI=1S/C24H28FN3O4S/c1-4-30-20-13-17(14-21(31-5-2)22(20)32-6-3)23(29)26-11-12-33-24-27-15-19(28-24)16-7-9-18(25)10-8-16/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyZYJNGARBXZPVOF-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.93
Rot. Bonds12

About 3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide

3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide (PubChem CID 18575448) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
PubChem CID18575448
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC Name3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
SMILESCCOc1cc(C(=O)NCCSc2ncc(-c3ccc(F)cc3)[nH]2)cc(OCC)c1OCC
InChIInChI=1S/C24H28FN3O4S/c1-4-30-20-13-17(14-21(31-5-2)22(20)32-6-3)23(29)26-11-12-33-24-27-15-19(28-24)16-7-9-18(25)10-8-16/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyZYJNGARBXZPVOF-UHFFFAOYSA-N
XLogP4.93
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
CID 18575446
N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-carboxamide
CID 18575464
3,4-difluoro-N-[2-[[5-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
CID 18575390
4-butoxy-N-[2-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
CID 18575399
3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide
CID 27677815
N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide
CID 71962590
3,4,5-triethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 7696716
N'-(2,4-difluorophenyl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide
CID 18575497
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 27736284
4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]butan-1-ol
CID 166188173
N-[2-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2-(3-methylphenyl)acetamide
CID 18575414
3,4,5-triethoxy-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3522706

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide (CID 18575448) is 3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide is CCOc1cc(C(=O)NCCSc2ncc(-c3ccc(F)cc3)[nH]2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide?
The InChIKey is ZYJNGARBXZPVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-4-30-20-13-17(14-21(31-5-2)22(20)32-6-3)23(29)26-11-12-33-24-27-15-19(28-24)16-7-9-18(25)10-8-16/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of 3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide?
3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide has a molecular weight of 473.57 g/mol, XLogP of 4.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide is sourced from PubChem (CID 18575448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).