1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid

C22H27NO4S — CID 4654889

IUPAC1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C(c2ccc(SC)cc2)N2CCCC(C(=O)O)C2)c1OC
InChIInChI=1S/C22H27NO4S/c1-26-19-8-4-7-18(21(19)27-2)20(15-9-11-17(28-3)12-10-15)23-13-5-6-16(14-23)22(24)25/h4,7-12,16,20H,5-6,13-14H2,1-3H3,(H,24,25)
InChIKeyQYBFZJTWICJUQP-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.31
Rot. Bonds7

About 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid

1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4654889) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4654889
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C(c2ccc(SC)cc2)N2CCCC(C(=O)O)C2)c1OC
InChIInChI=1S/C22H27NO4S/c1-26-19-8-4-7-18(21(19)27-2)20(15-9-11-17(28-3)12-10-15)23-13-5-6-16(14-23)22(24)25/h4,7-12,16,20H,5-6,13-14H2,1-3H3,(H,24,25)
InChIKeyQYBFZJTWICJUQP-UHFFFAOYSA-N
XLogP4.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3872440
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 3663021
1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4528845
1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5212471
1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5135598
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497
1-[1-(2,3-dimethoxyphenyl)pentyl]piperidine-3-carboxylic acid
CID 3979028
1-[(4-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3963345
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid (CID 4654889) is 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid is COc1cccc(C(c2ccc(SC)cc2)N2CCCC(C(=O)O)C2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is QYBFZJTWICJUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-26-19-8-4-7-18(21(19)27-2)20(15-9-11-17(28-3)12-10-15)23-13-5-6-16(14-23)22(24)25/h4,7-12,16,20H,5-6,13-14H2,1-3H3,(H,24,25).
What are the key properties of 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 401.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4654889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).