N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide

C16H14FN3O2S — CID 16800587

IUPACN-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide
SMILESO=C(NCCSc1ncc(-c2ccc(F)cc2)[nH]1)c1ccco1
InChIInChI=1S/C16H14FN3O2S/c17-12-5-3-11(4-6-12)13-10-19-16(20-13)23-9-7-18-15(21)14-2-1-8-22-14/h1-6,8,10H,7,9H2,(H,18,21)(H,19,20)
InChIKeyVDWHUIVKPJGVSP-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.33
Rot. Bonds6

About N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide

N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide (PubChem CID 16800587) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide
PubChem CID16800587
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC NameN-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide
SMILESO=C(NCCSc1ncc(-c2ccc(F)cc2)[nH]1)c1ccco1
InChIInChI=1S/C16H14FN3O2S/c17-12-5-3-11(4-6-12)13-10-19-16(20-13)23-9-7-18-15(21)14-2-1-8-22-14/h1-6,8,10H,7,9H2,(H,18,21)(H,19,20)
InChIKeyVDWHUIVKPJGVSP-UHFFFAOYSA-N
XLogP3.33
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide (CID 16800587) is N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide is O=C(NCCSc1ncc(-c2ccc(F)cc2)[nH]1)c1ccco1.
What is the InChIKey of N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide?
The InChIKey is VDWHUIVKPJGVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c17-12-5-3-11(4-6-12)13-10-19-16(20-13)23-9-7-18-15(21)14-2-1-8-22-14/h1-6,8,10H,7,9H2,(H,18,21)(H,19,20).
What are the key properties of N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide?
N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 16800587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).