methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate

C24H24FN3O3S — CID 29362687

IUPACmethyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)c2cnc(SC)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C24H24FN3O3S/c1-31-22(30)24(17-6-4-3-5-7-17)12-14-27(15-13-24)21(29)20-16-26-23(32-2)28(20)19-10-8-18(25)9-11-19/h3-11,16H,12-15H2,1-2H3
InChIKeyGSCIQGWOOIFHAV-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.08
Rot. Bonds5

About methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate

methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 29362687) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate
PubChem CID29362687
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Namemethyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)c2cnc(SC)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C24H24FN3O3S/c1-31-22(30)24(17-6-4-3-5-7-17)12-14-27(15-13-24)21(29)20-16-26-23(32-2)28(20)19-10-8-18(25)9-11-19/h3-11,16H,12-15H2,1-2H3
InChIKeyGSCIQGWOOIFHAV-UHFFFAOYSA-N
XLogP4.08
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51143718
[1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone
CID 33180217
[4-(dimethylamino)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
CID 60579827
[4-(3-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 38601110
1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779326
N'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878395
methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate
CID 46420789
(2-methylsulfanyl-3-phenylimidazol-4-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 86833858
N-cyclopropyl-2-[4-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperazin-1-yl]acetamide
CID 24642712
[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
CID 166338856
methyl 1-(2,4-difluoro-6-hydroxybenzoyl)-4-phenylpiperidine-4-carboxylate
CID 71883421

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate (CID 29362687) is methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(C(=O)c2cnc(SC)n2-c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is GSCIQGWOOIFHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-31-22(30)24(17-6-4-3-5-7-17)12-14-27(15-13-24)21(29)20-16-26-23(32-2)28(20)19-10-8-18(25)9-11-19/h3-11,16H,12-15H2,1-2H3.
What are the key properties of methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate?
methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 29362687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).