1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone

C21H23N3O4S — CID 146396084

IUPAC1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone
SMILESCc1occc1-c1nnc(SCC2CCN(C(=O)COc3ccccc3)CC2)o1
InChIInChI=1S/C21H23N3O4S/c1-15-18(9-12-26-15)20-22-23-21(28-20)29-14-16-7-10-24(11-8-16)19(25)13-27-17-5-3-2-4-6-17/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3
InChIKeyBRWOBSVCXGBLNF-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.05
Rot. Bonds7

About 1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone

1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 146396084) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID146396084
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone
SMILESCc1occc1-c1nnc(SCC2CCN(C(=O)COc3ccccc3)CC2)o1
InChIInChI=1S/C21H23N3O4S/c1-15-18(9-12-26-15)20-22-23-21(28-20)29-14-16-7-10-24(11-8-16)19(25)13-27-17-5-3-2-4-6-17/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3
InChIKeyBRWOBSVCXGBLNF-UHFFFAOYSA-N
XLogP4.05
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone (CID 146396084) is 1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone is Cc1occc1-c1nnc(SCC2CCN(C(=O)COc3ccccc3)CC2)o1.
What is the InChIKey of 1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is BRWOBSVCXGBLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-18(9-12-26-15)20-22-23-21(28-20)29-14-16-7-10-24(11-8-16)19(25)13-27-17-5-3-2-4-6-17/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3.
What are the key properties of 1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone?
1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 413.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 146396084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).