1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone

C20H26N2O2S — CID 84603688

IUPAC1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
SMILESCc1noc(C)c1CSCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H26N2O2S/c1-15-19(16(2)24-21-15)13-25-14-20(23)22-10-8-18(9-11-22)12-17-6-4-3-5-7-17/h3-7,18H,8-14H2,1-2H3
InChIKeyLLFGKBHFALAMAK-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.01
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone (PubChem CID 84603688) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
PubChem CID84603688
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
SMILESCc1noc(C)c1CSCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H26N2O2S/c1-15-19(16(2)24-21-15)13-25-14-20(23)22-10-8-18(9-11-22)12-17-6-4-3-5-7-17/h3-7,18H,8-14H2,1-2H3
InChIKeyLLFGKBHFALAMAK-UHFFFAOYSA-N
XLogP4.01
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone with MolForge

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Related Compounds

methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 112777806
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114680018
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 60623823
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 30752824
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
CID 119634816
(4-benzylpiperidin-1-yl)-[5-methyl-4-(phenoxymethyl)-1,2-oxazol-3-yl]methanone
CID 19486314
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-phenylethyl)piperidin-1-yl]ethanone
CID 55791592
(4-aminopiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119375601
N-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidin-4-yl]cyclohexanecarboxamide
CID 86857649
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 8897600
1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 119414034
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid
CID 82178409

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone (CID 84603688) is 1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone is Cc1noc(C)c1CSCC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone?
The InChIKey is LLFGKBHFALAMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-15-19(16(2)24-21-15)13-25-14-20(23)22-10-8-18(9-11-22)12-17-6-4-3-5-7-17/h3-7,18H,8-14H2,1-2H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone has a molecular weight of 358.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone is sourced from PubChem (CID 84603688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).