4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine

C24H29FN4OS2 — CID 45173705

IUPAC4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine
SMILESFc1ccc(CSc2nnc(C3CCN(Cc4cccs4)CC3)n2CC2CCCO2)cc1
InChIInChI=1S/C24H29FN4OS2/c25-20-7-5-18(6-8-20)17-32-24-27-26-23(29(24)15-21-3-1-13-30-21)19-9-11-28(12-10-19)16-22-4-2-14-31-22/h2,4-8,14,19,21H,1,3,9-13,15-17H2
InChIKeyASHVAYLJUFEWKB-UHFFFAOYSA-N
MW472.66 g/mol
LogP5.33
Rot. Bonds8

About 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine

4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine (PubChem CID 45173705) has the molecular formula C24H29FN4OS2 and a molecular weight of 472.66 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine
PubChem CID45173705
Molecular FormulaC24H29FN4OS2
Molecular Weight472.66 g/mol
Exact Mass472.18
IUPAC Name4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine
SMILESFc1ccc(CSc2nnc(C3CCN(Cc4cccs4)CC3)n2CC2CCCO2)cc1
InChIInChI=1S/C24H29FN4OS2/c25-20-7-5-18(6-8-20)17-32-24-27-26-23(29(24)15-21-3-1-13-30-21)19-9-11-28(12-10-19)16-22-4-2-14-31-22/h2,4-8,14,19,21H,1,3,9-13,15-17H2
InChIKeyASHVAYLJUFEWKB-UHFFFAOYSA-N
XLogP5.33
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine
CID 74496661
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19726693
3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113443
4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine
CID 42468528
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17303220
4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine
CID 45230266
2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 1457449
2-[4-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 46519611
3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848069
3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901033

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine?
The IUPAC name of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine (CID 45173705) is 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine is Fc1ccc(CSc2nnc(C3CCN(Cc4cccs4)CC3)n2CC2CCCO2)cc1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine?
The InChIKey is ASHVAYLJUFEWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4OS2/c25-20-7-5-18(6-8-20)17-32-24-27-26-23(29(24)15-21-3-1-13-30-21)19-9-11-28(12-10-19)16-22-4-2-14-31-22/h2,4-8,14,19,21H,1,3,9-13,15-17H2.
What are the key properties of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine?
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine has a molecular weight of 472.66 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine is sourced from PubChem (CID 45173705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).