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

C21H27NO5S — CID 4272913

IUPAC1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccc(C)s2)N2CCCC(C(=O)O)C2)c(OC)c1OC
InChIInChI=1S/C21H27NO5S/c1-13-7-10-17(28-13)18(22-11-5-6-14(12-22)21(23)24)15-8-9-16(25-2)20(27-4)19(15)26-3/h7-10,14,18H,5-6,11-12H2,1-4H3,(H,23,24)
InChIKeySCTDXHSPNBGLLX-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.97
Rot. Bonds7

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

1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4272913) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4272913
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccc(C)s2)N2CCCC(C(=O)O)C2)c(OC)c1OC
InChIInChI=1S/C21H27NO5S/c1-13-7-10-17(28-13)18(22-11-5-6-14(12-22)21(23)24)15-8-9-16(25-2)20(27-4)19(15)26-3/h7-10,14,18H,5-6,11-12H2,1-4H3,(H,23,24)
InChIKeySCTDXHSPNBGLLX-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-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5039045
1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4242446
1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5212471
1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3984942
1-[(5-chlorothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3280135
1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3554128
1-[(5-bromothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4299523
1-[(5-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4684788
1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3638791
1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4528845
1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4299177
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4272913) is 1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1ccc(C(c2ccc(C)s2)N2CCCC(C(=O)O)C2)c(OC)c1OC.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is SCTDXHSPNBGLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-13-7-10-17(28-13)18(22-11-5-6-14(12-22)21(23)24)15-8-9-16(25-2)20(27-4)19(15)26-3/h7-10,14,18H,5-6,11-12H2,1-4H3,(H,23,24).
What are the key properties of 1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-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-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4272913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).