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

C21H27NO5S — CID 3345216

IUPAC1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(c2sccc2C)N2CCC(C(=O)O)CC2)cc(OC)c1OC
InChIInChI=1S/C21H27NO5S/c1-13-7-10-28-20(13)18(22-8-5-14(6-9-22)21(23)24)15-11-16(25-2)19(27-4)17(12-15)26-3/h7,10-12,14,18H,5-6,8-9H2,1-4H3,(H,23,24)
InChIKeyXMKSIGSVAXYOCV-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.97
Rot. Bonds7

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

1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3345216) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3345216
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(c2sccc2C)N2CCC(C(=O)O)CC2)cc(OC)c1OC
InChIInChI=1S/C21H27NO5S/c1-13-7-10-28-20(13)18(22-8-5-14(6-9-22)21(23)24)15-11-16(25-2)19(27-4)17(12-15)26-3/h7,10-12,14,18H,5-6,8-9H2,1-4H3,(H,23,24)
InChIKeyXMKSIGSVAXYOCV-UHFFFAOYSA-N
XLogP3.97
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4039346
1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4309563
1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309568
1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5177950
1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3995629
1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3887311
1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4022024
1-[(2,3-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 3634513
1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 4272762
1-[(2,6-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
CID 4527953
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241750

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3345216) is 1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1cc(C(c2sccc2C)N2CCC(C(=O)O)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is XMKSIGSVAXYOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-13-7-10-28-20(13)18(22-8-5-14(6-9-22)21(23)24)15-11-16(25-2)19(27-4)17(12-15)26-3/h7,10-12,14,18H,5-6,8-9H2,1-4H3,(H,23,24).
What are the key properties of 1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 405.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3345216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).