1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone

C23H26N2O4S2 — CID 2409419

IUPAC1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc2c1
InChIInChI=1S/C23H26N2O4S2/c1-2-31(27,28)19-8-9-21-20(15-19)24-23(29-21)30-16-22(26)25-12-10-18(11-13-25)14-17-6-4-3-5-7-17/h3-9,15,18H,2,10-14,16H2,1H3
InChIKeyUFEOUTGENRVLDK-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.19
Rot. Bonds7

About 1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone (PubChem CID 2409419) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
PubChem CID2409419
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc2c1
InChIInChI=1S/C23H26N2O4S2/c1-2-31(27,28)19-8-9-21-20(15-19)24-23(29-21)30-16-22(26)25-12-10-18(11-13-25)14-17-6-4-3-5-7-17/h3-9,15,18H,2,10-14,16H2,1H3
InChIKeyUFEOUTGENRVLDK-UHFFFAOYSA-N
XLogP4.19
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2352953
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 2352829
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2383742
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 9267725
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2352833
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 23797203
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 25495575
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 23855615
1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 4102827
N-[4-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 3201508
2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 25046162

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone (CID 2409419) is 1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone is CCS(=O)(=O)c1ccc2oc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc2c1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?
The InChIKey is UFEOUTGENRVLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-2-31(27,28)19-8-9-21-20(15-19)24-23(29-21)30-16-22(26)25-12-10-18(11-13-25)14-17-6-4-3-5-7-17/h3-9,15,18H,2,10-14,16H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone has a molecular weight of 458.61 g/mol, XLogP of 4.19, 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-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2409419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).