4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid

C21H21NO3S — CID 70735674

IUPAC4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(Oc2ccc3ccccc3c2)CCN(Cc2ccsc2)CC1
InChIInChI=1S/C21H21NO3S/c23-20(24)21(8-10-22(11-9-21)14-16-7-12-26-15-16)25-19-6-5-17-3-1-2-4-18(17)13-19/h1-7,12-13,15H,8-11,14H2,(H,23,24)
InChIKeyVMASCDUPPNHUNH-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.40
Rot. Bonds5

About 4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid

4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid (PubChem CID 70735674) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
PubChem CID70735674
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(Oc2ccc3ccccc3c2)CCN(Cc2ccsc2)CC1
InChIInChI=1S/C21H21NO3S/c23-20(24)21(8-10-22(11-9-21)14-16-7-12-26-15-16)25-19-6-5-17-3-1-2-4-18(17)13-19/h1-7,12-13,15H,8-11,14H2,(H,23,24)
InChIKeyVMASCDUPPNHUNH-UHFFFAOYSA-N
XLogP4.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 23585236
2-Methyl-2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 23585238
1-[[3-[[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid
CID 23585447
2-[[3-[[5-[4-(1,1-Difluoroethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid
CID 59212092
2-[[3-[[5-[4-(1,1-Difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid
CID 59212097
2-Methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 59212130
2-[[3-[[4-[4-(1,1-Difluoroethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid
CID 59212220
2-Methyl-2-[[3-[[3-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 68199485
1-[[3-[[5-[4-(Difluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid
CID 68199512
2-[[3-[[5-[4-(Fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid
CID 70889081
2-[[3-[[4-[4-(Fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid
CID 70889083
2-Methyl-2-[[3-[[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 143564023

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid (CID 70735674) is 4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid is O=C(O)C1(Oc2ccc3ccccc3c2)CCN(Cc2ccsc2)CC1.
What is the InChIKey of 4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid?
The InChIKey is VMASCDUPPNHUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c23-20(24)21(8-10-22(11-9-21)14-16-7-12-26-15-16)25-19-6-5-17-3-1-2-4-18(17)13-19/h1-7,12-13,15H,8-11,14H2,(H,23,24).
What are the key properties of 4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid?
4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yloxy-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 70735674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).