1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H32N4O2S — CID 112777720

IUPAC1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H32N4O2S/c31-24(29-15-13-21(14-16-29)18-20-8-3-1-4-9-20)19-33-26-28-27-25(23-12-7-17-32-23)30(26)22-10-5-2-6-11-22/h1,3-4,7-9,12,17,21-22H,2,5-6,10-11,13-16,18-19H2
InChIKeySSWYCRPBNXCXNU-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.62
Rot. Bonds7

About 1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 112777720) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID112777720
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H32N4O2S/c31-24(29-15-13-21(14-16-29)18-20-8-3-1-4-9-20)19-33-26-28-27-25(23-12-7-17-32-23)30(26)22-10-5-2-6-11-22/h1,3-4,7-9,12,17,21-22H,2,5-6,10-11,13-16,18-19H2
InChIKeySSWYCRPBNXCXNU-UHFFFAOYSA-N
XLogP5.62
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27354237
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55338446
1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42741766
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7417082
N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7417100
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 21373757
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7030479
2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1139951
N-(2-cyanoethyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817831
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51215768
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21380548
1-(4-benzylpiperidin-1-yl)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40856899

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 112777720) is 1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is SSWYCRPBNXCXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c31-24(29-15-13-21(14-16-29)18-20-8-3-1-4-9-20)19-33-26-28-27-25(23-12-7-17-32-23)30(26)22-10-5-2-6-11-22/h1,3-4,7-9,12,17,21-22H,2,5-6,10-11,13-16,18-19H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 464.64 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 112777720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).