1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

C20H25NO3S — CID 4280041

IUPAC1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1C(c1ccc(C)s1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H25NO3S/c1-3-24-17-7-5-4-6-16(17)19(18-9-8-14(2)25-18)21-12-10-15(11-13-21)20(22)23/h4-9,15,19H,3,10-13H2,1-2H3,(H,22,23)
InChIKeyPEFSMDCSECRJTG-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.34
Rot. Bonds6

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

1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 4280041) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID4280041
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1C(c1ccc(C)s1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H25NO3S/c1-3-24-17-7-5-4-6-16(17)19(18-9-8-14(2)25-18)21-12-10-15(11-13-21)20(22)23/h4-9,15,19H,3,10-13H2,1-2H3,(H,22,23)
InChIKeyPEFSMDCSECRJTG-UHFFFAOYSA-N
XLogP4.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3638791
1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3303222
1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4539521
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4035445
1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4539522
1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5169711
1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3566427
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5021326
1-[(3-methylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3986732
1-[2-(2-ethoxyphenyl)-2-hydroxyethyl]piperidine-4-carboxylic acid
CID 82216400
1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4034310
1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid
CID 4692670

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (CID 4280041) is 1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is CCOc1ccccc1C(c1ccc(C)s1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is PEFSMDCSECRJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-3-24-17-7-5-4-6-16(17)19(18-9-8-14(2)25-18)21-12-10-15(11-13-21)20(22)23/h4-9,15,19H,3,10-13H2,1-2H3,(H,22,23).
What are the key properties of 1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 359.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4280041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).