2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone

C17H20FN3OS — CID 649804

IUPAC2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
SMILESCn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C17H20FN3OS/c1-20-15(13-5-7-14(18)8-6-13)11-19-17(20)23-12-16(22)21-9-3-2-4-10-21/h5-8,11H,2-4,9-10,12H2,1H3
InChIKeyYKUHIMLLSZRAJY-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.33
Rot. Bonds4

About 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone

2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone (PubChem CID 649804) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
PubChem CID649804
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
SMILESCn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C17H20FN3OS/c1-20-15(13-5-7-14(18)8-6-13)11-19-17(20)23-12-16(22)21-9-3-2-4-10-21/h5-8,11H,2-4,9-10,12H2,1H3
InChIKeyYKUHIMLLSZRAJY-UHFFFAOYSA-N
XLogP3.33
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-1-piperidin-1-ylethanone?
The IUPAC name of 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone (CID 649804) is 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone is Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is YKUHIMLLSZRAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-20-15(13-5-7-14(18)8-6-13)11-19-17(20)23-12-16(22)21-9-3-2-4-10-21/h5-8,11H,2-4,9-10,12H2,1H3.
What are the key properties of 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone?
2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 333.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 649804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).