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

C22H24FN3O3S — CID 18575446

IUPAC3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCCSc2ncc(-c3ccc(F)cc3)[nH]2)cc1OCC
InChIInChI=1S/C22H24FN3O3S/c1-3-28-19-10-7-16(13-20(19)29-4-2)21(27)24-11-12-30-22-25-14-18(26-22)15-5-8-17(23)9-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyKQZPJSFFNKUPSB-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.54
Rot. Bonds10

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

3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide (PubChem CID 18575446) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
PubChem CID18575446
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCCSc2ncc(-c3ccc(F)cc3)[nH]2)cc1OCC
InChIInChI=1S/C22H24FN3O3S/c1-3-28-19-10-7-16(13-20(19)29-4-2)21(27)24-11-12-30-22-25-14-18(26-22)15-5-8-17(23)9-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyKQZPJSFFNKUPSB-UHFFFAOYSA-N
XLogP4.54
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
CID 18575448
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
3,4-diethoxy-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 42990102
4-ethoxy-N-[2-(4-fluorophenyl)ethyl]-3-methoxybenzamide
CID 9391807
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 27736284
N'-(2,4-difluorophenyl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide
CID 18575497
3,4-diethoxy-N-(5-hydroxypentyl)benzamide
CID 107319057
4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]butan-1-ol
CID 166188173
N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide
CID 46414977
N-[2-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2-(3-methylphenyl)acetamide
CID 18575414
3,4-diethoxy-N-[2-(propylamino)ethyl]benzamide
CID 62658818

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide (CID 18575446) is 3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide is CCOc1ccc(C(=O)NCCSc2ncc(-c3ccc(F)cc3)[nH]2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide?
The InChIKey is KQZPJSFFNKUPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-3-28-19-10-7-16(13-20(19)29-4-2)21(27)24-11-12-30-22-25-14-18(26-22)15-5-8-17(23)9-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide?
3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide has a molecular weight of 429.52 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide is sourced from PubChem (CID 18575446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).