1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H27FN4O2S — CID 112843674

IUPAC1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)N2CCC(Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C24H27FN4O2S/c1-17-26-27-24(29(17)21-6-8-22(31-2)9-7-21)32-16-23(30)28-12-10-18(11-13-28)14-19-4-3-5-20(25)15-19/h3-9,15,18H,10-14,16H2,1-2H3
InChIKeySVOFJAPZWIIIRC-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.30
Rot. Bonds7

About 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 112843674) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID112843674
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC Name1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)N2CCC(Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C24H27FN4O2S/c1-17-26-27-24(29(17)21-6-8-22(31-2)9-7-21)32-16-23(30)28-12-10-18(11-13-28)14-19-4-3-5-20(25)15-19/h3-9,15,18H,10-14,16H2,1-2H3
InChIKeySVOFJAPZWIIIRC-UHFFFAOYSA-N
XLogP4.30
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azocan-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51145499
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 40656149
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23999129
1-[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-methylpiperidine-4-carboxamide
CID 43064080
1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 139012522
1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78774047
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005602
1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42741766
6-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4252314
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 29253524
N-[(3-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 38652106
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17431303

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 112843674) is 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(C)nnc2SCC(=O)N2CCC(Cc3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is SVOFJAPZWIIIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c1-17-26-27-24(29(17)21-6-8-22(31-2)9-7-21)32-16-23(30)28-12-10-18(11-13-28)14-19-4-3-5-20(25)15-19/h3-9,15,18H,10-14,16H2,1-2H3.
What are the key properties of 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 454.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 112843674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).