1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C25H37N5OS — CID 6489427

IUPAC1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCSc1nnc(C2CCCN(CC(=O)N3CCC(Cc4ccccc4)CC3)C2)n1C(C)C
InChIInChI=1S/C25H37N5OS/c1-19(2)30-24(26-27-25(30)32-3)22-10-7-13-28(17-22)18-23(31)29-14-11-21(12-15-29)16-20-8-5-4-6-9-20/h4-6,8-9,19,21-22H,7,10-18H2,1-3H3
InChIKeyZSDIQJAKQSDPOT-UHFFFAOYSA-N
MW455.67 g/mol
LogP4.24
Rot. Bonds7

About 1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 6489427) has the molecular formula C25H37N5OS and a molecular weight of 455.67 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID6489427
Molecular FormulaC25H37N5OS
Molecular Weight455.67 g/mol
Exact Mass455.27
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCSc1nnc(C2CCCN(CC(=O)N3CCC(Cc4ccccc4)CC3)C2)n1C(C)C
InChIInChI=1S/C25H37N5OS/c1-19(2)30-24(26-27-25(30)32-3)22-10-7-13-28(17-22)18-23(31)29-14-11-21(12-15-29)16-20-8-5-4-6-9-20/h4-6,8-9,19,21-22H,7,10-18H2,1-3H3
InChIKeyZSDIQJAKQSDPOT-UHFFFAOYSA-N
XLogP4.24
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.67
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone
CID 92581584
(2S)-1-(4-benzylpiperidin-1-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8959865
1-(4-acetylpiperazin-1-yl)-2-(4-benzylpiperidin-1-yl)ethanone
CID 46157809
1-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 55308953
2-(4-benzylpiperidin-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995596
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121783
4-amino-1-(4-benzylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 120558672
1-cyclohexyl-3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 6489338
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
N-carbamoyl-2-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]acetamide
CID 95321353
1-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109002007

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 6489427) is 1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is CSc1nnc(C2CCCN(CC(=O)N3CCC(Cc4ccccc4)CC3)C2)n1C(C)C.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is ZSDIQJAKQSDPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5OS/c1-19(2)30-24(26-27-25(30)32-3)22-10-7-13-28(17-22)18-23(31)29-14-11-21(12-15-29)16-20-8-5-4-6-9-20/h4-6,8-9,19,21-22H,7,10-18H2,1-3H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 455.67 g/mol, XLogP of 4.24, 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-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 6489427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).