[1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone

C23H22FN3O2S — CID 33180217

IUPAC[1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone
SMILESCSc1ncc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)n1-c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O2S/c1-30-23-25-15-20(27(23)19-9-7-18(24)8-10-19)22(29)26-13-11-17(12-14-26)21(28)16-5-3-2-4-6-16/h2-10,15,17H,11-14H2,1H3
InChIKeyBSPHXIXBASYNQW-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.47
Rot. Bonds5

About [1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone

[1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone (PubChem CID 33180217) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is [1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone
PubChem CID33180217
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC Name[1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone
SMILESCSc1ncc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)n1-c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O2S/c1-30-23-25-15-20(27(23)19-9-7-18(24)8-10-19)22(29)26-13-11-17(12-14-26)21(28)16-5-3-2-4-6-16/h2-10,15,17H,11-14H2,1H3
InChIKeyBSPHXIXBASYNQW-UHFFFAOYSA-N
XLogP4.47
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779326
[4-(dimethylamino)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
CID 60579827
[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878395
[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51143718
N'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
(2-methylsulfanyl-3-phenylimidazol-4-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 86833858
[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
CID 166338856
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 31060142
[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 31060141
methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 29362687
N-cyclopropyl-2-[4-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperazin-1-yl]acetamide
CID 24642712
3-(4-fluorophenyl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-2-methylsulfanylimidazole-4-carboxamide
CID 38199545

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone (CID 33180217) is [1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone is CSc1ncc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)n1-c1ccc(F)cc1.
What is the InChIKey of [1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone?
The InChIKey is BSPHXIXBASYNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-30-23-25-15-20(27(23)19-9-7-18(24)8-10-19)22(29)26-13-11-17(12-14-26)21(28)16-5-3-2-4-6-16/h2-10,15,17H,11-14H2,1H3.
What are the key properties of [1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone?
[1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone has a molecular weight of 423.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 33180217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).