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

C22H27NO4S — CID 3872440

IUPAC1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(C(c2ccc(SC)cc2)N2CCC(C(=O)O)CC2)c1OC
InChIInChI=1S/C22H27NO4S/c1-26-19-6-4-5-18(21(19)27-2)20(15-7-9-17(28-3)10-8-15)23-13-11-16(12-14-23)22(24)25/h4-10,16,20H,11-14H2,1-3H3,(H,24,25)
InChIKeyZBYWQWWZRAHROJ-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.31
Rot. Bonds7

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

1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3872440) 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-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3872440
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(C(c2ccc(SC)cc2)N2CCC(C(=O)O)CC2)c1OC
InChIInChI=1S/C22H27NO4S/c1-26-19-6-4-5-18(21(19)27-2)20(15-7-9-17(28-3)10-8-15)23-13-11-16(12-14-23)22(24)25/h4-10,16,20H,11-14H2,1-3H3,(H,24,25)
InChIKeyZBYWQWWZRAHROJ-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-3-carboxylic acid
CID 4654889
1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3600739
1-[(2,3-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 3634513
1-[(3,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 5032483
1-[(2,3-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3679806
1-[(4-methoxyphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3524719
1-[(5-chloro-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4007613
1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241750
1-[(2,3-dimethoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxylic acid
CID 3949062
1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3992760

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid (CID 3872440) is 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid is COc1cccc(C(c2ccc(SC)cc2)N2CCC(C(=O)O)CC2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is ZBYWQWWZRAHROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-26-19-6-4-5-18(21(19)27-2)20(15-7-9-17(28-3)10-8-15)23-13-11-16(12-14-23)22(24)25/h4-10,16,20H,11-14H2,1-3H3,(H,24,25).
What are the key properties of 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-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-4-carboxylic acid is sourced from PubChem (CID 3872440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).