propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate

C24H31NO4S — CID 143689806

IUPACpropan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCOc1cc(OCC2CCN(C(=O)OC(C)C)CC2)ccc1-c1ccc(SC)cc1
InChIInChI=1S/C24H31NO4S/c1-17(2)29-24(26)25-13-11-18(12-14-25)16-28-20-7-10-22(23(15-20)27-3)19-5-8-21(30-4)9-6-19/h5-10,15,17-18H,11-14,16H2,1-4H3
InChIKeyAGLVLVHDZJPRJG-UHFFFAOYSA-N
MW429.58 g/mol
LogP5.72
Rot. Bonds7

About propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate

propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 143689806) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID143689806
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Namepropan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCOc1cc(OCC2CCN(C(=O)OC(C)C)CC2)ccc1-c1ccc(SC)cc1
InChIInChI=1S/C24H31NO4S/c1-17(2)29-24(26)25-13-11-18(12-14-25)16-28-20-7-10-22(23(15-20)27-3)19-5-8-21(30-4)9-6-19/h5-10,15,17-18H,11-14,16H2,1-4H3
InChIKeyAGLVLVHDZJPRJG-UHFFFAOYSA-N
XLogP5.72
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[(2,4-dimethoxyphenyl)carbamoyloxymethyl]piperidine-1-carboxylate
CID 24885232
propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylamino)sulfanylphenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 143689769
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678
CID 143689729
CID 143689729
propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 59177814
propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate
CID 59177766
propan-2-yl 4-[[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 24996555
4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 141216994
tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
propan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate
CID 142710929
propan-2-yl 4-[[6-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 24992753
propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate
CID 161310144

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate (CID 143689806) is propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate is COc1cc(OCC2CCN(C(=O)OC(C)C)CC2)ccc1-c1ccc(SC)cc1.
What is the InChIKey of propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is AGLVLVHDZJPRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-17(2)29-24(26)25-13-11-18(12-14-25)16-28-20-7-10-22(23(15-20)27-3)19-5-8-21(30-4)9-6-19/h5-10,15,17-18H,11-14,16H2,1-4H3.
What are the key properties of propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 429.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 143689806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).