5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole

C27H28N2O2 — CID 22068394

IUPAC5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole
SMILESCc1ccc2onc(OCCC3CCN(/C=C/c4ccc5ccccc5c4)CC3)c2c1
InChIInChI=1S/C27H28N2O2/c1-20-6-9-26-25(18-20)27(28-31-26)30-17-13-21-10-14-29(15-11-21)16-12-22-7-8-23-4-2-3-5-24(23)19-22/h2-9,12,16,18-19,21H,10-11,13-15,17H2,1H3/b16-12+
InChIKeyMALQSEHXEYNEDW-FOWTUZBSSA-N
MW412.53 g/mol
LogP6.44
Rot. Bonds6

About 5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole

5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole (PubChem CID 22068394) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole.

Molecular Properties

Compound Name5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole
PubChem CID22068394
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole
SMILESCc1ccc2onc(OCCC3CCN(/C=C/c4ccc5ccccc5c4)CC3)c2c1
InChIInChI=1S/C27H28N2O2/c1-20-6-9-26-25(18-20)27(28-31-26)30-17-13-21-10-14-29(15-11-21)16-12-22-7-8-23-4-2-3-5-24(23)19-22/h2-9,12,16,18-19,21H,10-11,13-15,17H2,1H3/b16-12+
InChIKeyMALQSEHXEYNEDW-FOWTUZBSSA-N
XLogP6.44
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxymethyl-chromen-4-one
CID 9804562
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-chromen-4-one
CID 9823559
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methyl-phenyl)-ethanone
CID 10319381
1-[2-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]propoxy]-5-methylphenyl]ethanone
CID 10476681
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methyl-chromen-4-one
CID 10599046
3-(1-Benzyl-piperidin-4-ylmethoxy)-benzo[d]isoxazole
CID 10426283
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 11640406
7-(4-Methyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)-1,2-benzoxazole
CID 89480267
6-Fluoro-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]-1,2-benzoxazole
CID 17906279
4-[[4-(1,2-benzoxazol-3-yloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline
CID 172469269
6-Fluoro-3-[4-[3-[4-(4-fluorophenyl)piperidin-1-yl]propoxy]phenyl]-1,2-benzoxazole
CID 17906309
6-Fluoro-3-[4-[3-(4-propylpiperidin-1-yl)propoxy]phenyl]-1,2-benzoxazole
CID 17906316

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole?
The IUPAC name of 5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole (CID 22068394) is 5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole.
What is the SMILES notation for 5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole?
The canonical SMILES for 5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole is Cc1ccc2onc(OCCC3CCN(/C=C/c4ccc5ccccc5c4)CC3)c2c1.
What is the InChIKey of 5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole?
The InChIKey is MALQSEHXEYNEDW-FOWTUZBSSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-20-6-9-26-25(18-20)27(28-31-26)30-17-13-21-10-14-29(15-11-21)16-12-22-7-8-23-4-2-3-5-24(23)19-22/h2-9,12,16,18-19,21H,10-11,13-15,17H2,1H3/b16-12+.
What are the key properties of 5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole?
5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole has a molecular weight of 412.53 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole is sourced from PubChem (CID 22068394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).