1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

C20H25NO2S — CID 3566427

IUPAC1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1cc(C)cc(C(c2ccc(C)s2)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C20H25NO2S/c1-13-10-14(2)12-17(11-13)19(18-5-4-15(3)24-18)21-8-6-16(7-9-21)20(22)23/h4-5,10-12,16,19H,6-9H2,1-3H3,(H,22,23)
InChIKeyOQRUFPQWFTZCRC-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.56
Rot. Bonds4

About 1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 3566427) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID3566427
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1cc(C)cc(C(c2ccc(C)s2)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C20H25NO2S/c1-13-10-14(2)12-17(11-13)19(18-5-4-15(3)24-18)21-8-6-16(7-9-21)20(22)23/h4-5,10-12,16,19H,6-9H2,1-3H3,(H,22,23)
InChIKeyOQRUFPQWFTZCRC-UHFFFAOYSA-N
XLogP4.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3986732
1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3921355
1-[(3-fluoro-4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4012387
1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3638791
1-[(3,5-dimethylphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4043880
1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4280041
1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3878307
1-[bis(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3879435
1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4309563
1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3387297
1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4043746
1-[(3-chlorophenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4254480

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (CID 3566427) is 1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is Cc1cc(C)cc(C(c2ccc(C)s2)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is OQRUFPQWFTZCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-13-10-14(2)12-17(11-13)19(18-5-4-15(3)24-18)21-8-6-16(7-9-21)20(22)23/h4-5,10-12,16,19H,6-9H2,1-3H3,(H,22,23).
What are the key properties of 1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 343.49 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3566427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).