2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone

C20H26FN3OS — CID 3212437

IUPAC2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
SMILESCCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCC(C)C1
InChIInChI=1S/C20H26FN3OS/c1-3-10-24-18(16-6-8-17(21)9-7-16)12-22-20(24)26-14-19(25)23-11-4-5-15(2)13-23/h6-9,12,15H,3-5,10-11,13-14H2,1-2H3
InChIKeySEUAWUHNOPLVFE-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.45
Rot. Bonds6

About 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone

2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 3212437) has the molecular formula C20H26FN3OS and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID3212437
Molecular FormulaC20H26FN3OS
Molecular Weight375.51 g/mol
Exact Mass375.18
IUPAC Name2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
SMILESCCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCC(C)C1
InChIInChI=1S/C20H26FN3OS/c1-3-10-24-18(16-6-8-17(21)9-7-16)12-22-20(24)26-14-19(25)23-11-4-5-15(2)13-23/h6-9,12,15H,3-5,10-11,13-14H2,1-2H3
InChIKeySEUAWUHNOPLVFE-UHFFFAOYSA-N
XLogP4.45
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.45
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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Related Compounds

2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7421158
2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 1440488
1-(3-methylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3214607
2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 79148611
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7555816
2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 6486869
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 55029412
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3181060
2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 1451264
1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1155017

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone (CID 3212437) is 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone is CCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCC(C)C1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is SEUAWUHNOPLVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3OS/c1-3-10-24-18(16-6-8-17(21)9-7-16)12-22-20(24)26-14-19(25)23-11-4-5-15(2)13-23/h6-9,12,15H,3-5,10-11,13-14H2,1-2H3.
What are the key properties of 2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
2-[5-(4-fluorophenyl)-1-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 375.51 g/mol, XLogP of 4.45, 6 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-propylimidazol-2-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3212437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).