3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate

C29H30NO4S- — CID 22127565

IUPAC3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate
SMILESCSc1ccc(COC2CN(C(=O)[O-])CCC2c2ccc(OC/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C29H31NO4S/c1-35-26-15-9-23(10-16-26)21-34-28-20-30(29(31)32)18-17-27(28)24-11-13-25(14-12-24)33-19-5-8-22-6-3-2-4-7-22/h2-16,27-28H,17-21H2,1H3,(H,31,32)/p-1/b8-5+
InChIKeyPFUBLQJOOXVZTF-VMPITWQZSA-M
MW488.63 g/mol
LogP5.22
Rot. Bonds9

About 3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate

3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate (PubChem CID 22127565) has the molecular formula C29H30NO4S- and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate
PubChem CID22127565
Molecular FormulaC29H30NO4S-
Molecular Weight488.63 g/mol
Exact Mass488.19
IUPAC Name3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate
SMILESCSc1ccc(COC2CN(C(=O)[O-])CCC2c2ccc(OC/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C29H31NO4S/c1-35-26-15-9-23(10-16-26)21-34-28-20-30(29(31)32)18-17-27(28)24-11-13-25(14-12-24)33-19-5-8-22-6-3-2-4-7-22/h2-16,27-28H,17-21H2,1H3,(H,31,32)/p-1/b8-5+
InChIKeyPFUBLQJOOXVZTF-VMPITWQZSA-M
XLogP5.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
CID 22128353
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127405
1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine
CID 57249304
4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22127382
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22128128
4-(4-fluorophenyl)-3-[(4-methylsulfinylphenyl)methoxy]piperidine-1-carboxylate
CID 22127028
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate
CID 22128811
tert-butyl 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787592
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of 3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate (CID 22127565) is 3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for 3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for 3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate is CSc1ccc(COC2CN(C(=O)[O-])CCC2c2ccc(OC/C=C/c3ccccc3)cc2)cc1.
What is the InChIKey of 3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is PFUBLQJOOXVZTF-VMPITWQZSA-M. The full InChI is InChI=1S/C29H31NO4S/c1-35-26-15-9-23(10-16-26)21-34-28-20-30(29(31)32)18-17-27(28)24-11-13-25(14-12-24)33-19-5-8-22-6-3-2-4-7-22/h2-16,27-28H,17-21H2,1H3,(H,31,32)/p-1/b8-5+.
What are the key properties of 3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate?
3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylphenyl)methoxy]-4-[4-[(E)-3-phenylprop-2-enoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22127565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).