1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid

C17H23NO4S — CID 122114037

IUPAC1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(SC(C)C(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C17H23NO4S/c1-11-4-5-13(17(20)21)10-18(11)16(19)12(2)23-15-8-6-14(22-3)7-9-15/h6-9,11-13H,4-5,10H2,1-3H3,(H,20,21)
InChIKeyVYARJVWJDOTPSG-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.89
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid

1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122114037) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122114037
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(SC(C)C(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C17H23NO4S/c1-11-4-5-13(17(20)21)10-18(11)16(19)12(2)23-15-8-6-14(22-3)7-9-15/h6-9,11-13H,4-5,10H2,1-3H3,(H,20,21)
InChIKeyVYARJVWJDOTPSG-UHFFFAOYSA-N
XLogP2.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119470085
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
1-[3-(4-methoxyphenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083922
2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119648697
6-methyl-1-[(2R)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122112962
1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78790966
1-[2-(4-methoxyphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032662
6-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 122114326
(2S)-2-(4-methoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 28632965
1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122112934
1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355195
2-(4-methoxyphenyl)sulfanylpentan-3-one
CID 60973114

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid (CID 122114037) is 1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid is COc1ccc(SC(C)C(=O)N2CC(C(=O)O)CCC2C)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is VYARJVWJDOTPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-11-4-5-13(17(20)21)10-18(11)16(19)12(2)23-15-8-6-14(22-3)7-9-15/h6-9,11-13H,4-5,10H2,1-3H3,(H,20,21).
What are the key properties of 1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid?
1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122114037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).