2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

C17H16FN3O2S — CID 650436

IUPAC2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCn1c(-c2ccc(F)cc2)cnc1SCC(=O)NCc1ccco1
InChIInChI=1S/C17H16FN3O2S/c1-21-15(12-4-6-13(18)7-5-12)10-20-17(21)24-11-16(22)19-9-14-3-2-8-23-14/h2-8,10H,9,11H2,1H3,(H,19,22)
InChIKeyNQWOPGSQUFRKKK-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.23
Rot. Bonds6

About 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 650436) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID650436
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCn1c(-c2ccc(F)cc2)cnc1SCC(=O)NCc1ccco1
InChIInChI=1S/C17H16FN3O2S/c1-21-15(12-4-6-13(18)7-5-12)10-20-17(21)24-11-16(22)19-9-14-3-2-8-23-14/h2-8,10H,9,11H2,1H3,(H,19,22)
InChIKeyNQWOPGSQUFRKKK-UHFFFAOYSA-N
XLogP3.23
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 650436) is 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)NCc1ccco1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is NQWOPGSQUFRKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-21-15(12-4-6-13(18)7-5-12)10-20-17(21)24-11-16(22)19-9-14-3-2-8-23-14/h2-8,10H,9,11H2,1H3,(H,19,22).
What are the key properties of 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 345.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 650436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).