4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine

C24H36N4O2S — CID 42468528

IUPAC4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine
SMILESc1coc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@@H]3CCCO3)CC2)c1
InChIInChI=1S/C24H36N4O2S/c1-2-6-19(7-3-1)18-31-24-26-25-23(28(24)17-22-9-5-15-30-22)20-10-12-27(13-11-20)16-21-8-4-14-29-21/h4,8,14,19-20,22H,1-3,5-7,9-13,15-18H2/t22-/m0/s1
InChIKeyJCCVZVZGNYZXKC-QFIPXVFZSA-N
MW444.65 g/mol
LogP5.10
Rot. Bonds8

About 4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine

4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine (PubChem CID 42468528) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is 4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine.

Molecular Properties

Compound Name4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine
PubChem CID42468528
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC Name4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine
SMILESc1coc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@@H]3CCCO3)CC2)c1
InChIInChI=1S/C24H36N4O2S/c1-2-6-19(7-3-1)18-31-24-26-25-23(28(24)17-22-9-5-15-30-22)20-10-12-27(13-11-20)16-21-8-4-14-29-21/h4,8,14,19-20,22H,1-3,5-7,9-13,15-18H2/t22-/m0/s1
InChIKeyJCCVZVZGNYZXKC-QFIPXVFZSA-N
XLogP5.10
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 78764395
4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine
CID 45230266
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine
CID 45173705
4-[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-1-[(3-chlorophenyl)methyl]piperidine
CID 26329379
3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19726693
1-(furan-3-ylmethyl)-4-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 26357784
N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168395
3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 86932300
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
(2S)-2-[2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine
CID 125142194
1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78764705
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 24817948

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine?
The IUPAC name of 4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine (CID 42468528) is 4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine.
What is the SMILES notation for 4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine?
The canonical SMILES for 4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine is c1coc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@@H]3CCCO3)CC2)c1.
What is the InChIKey of 4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine?
The InChIKey is JCCVZVZGNYZXKC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H36N4O2S/c1-2-6-19(7-3-1)18-31-24-26-25-23(28(24)17-22-9-5-15-30-22)20-10-12-27(13-11-20)16-21-8-4-14-29-21/h4,8,14,19-20,22H,1-3,5-7,9-13,15-18H2/t22-/m0/s1.
What are the key properties of 4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine?
4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine has a molecular weight of 444.65 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine is sourced from PubChem (CID 42468528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).