5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole

C31H29N3O3 — CID 100967458

IUPAC5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(COc3ccc([C@@H]4CCNC[C@H]4OCc4ccc5ccccc5c4)cc3)n2)cc1
InChIInChI=1S/C31H29N3O3/c1-2-7-25(8-3-1)31-33-30(37-34-31)21-35-27-14-12-24(13-15-27)28-16-17-32-19-29(28)36-20-22-10-11-23-6-4-5-9-26(23)18-22/h1-15,18,28-29,32H,16-17,19-21H2/t28-,29+/m0/s1
InChIKeyOEZGSINKBODXCV-URLMMPGGSA-N
MW491.59 g/mol
LogP6.13
Rot. Bonds8

About 5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole

5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 100967458) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID100967458
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESc1ccc(-c2noc(COc3ccc([C@@H]4CCNC[C@H]4OCc4ccc5ccccc5c4)cc3)n2)cc1
InChIInChI=1S/C31H29N3O3/c1-2-7-25(8-3-1)31-33-30(37-34-31)21-35-27-14-12-24(13-15-27)28-16-17-32-19-29(28)36-20-22-10-11-23-6-4-5-9-26(23)18-22/h1-15,18,28-29,32H,16-17,19-21H2/t28-,29+/m0/s1
InChIKeyOEZGSINKBODXCV-URLMMPGGSA-N
XLogP6.13
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole (CID 100967458) is 5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole is c1ccc(-c2noc(COc3ccc([C@@H]4CCNC[C@H]4OCc4ccc5ccccc5c4)cc3)n2)cc1.
What is the InChIKey of 5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is OEZGSINKBODXCV-URLMMPGGSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-2-7-25(8-3-1)31-33-30(37-34-31)21-35-27-14-12-24(13-15-27)28-16-17-32-19-29(28)36-20-22-10-11-23-6-4-5-9-26(23)18-22/h1-15,18,28-29,32H,16-17,19-21H2/t28-,29+/m0/s1.
What are the key properties of 5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole?
5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 491.59 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3S,4S)-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]methyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 100967458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).