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

C21H27NO5S — CID 3638791

IUPAC1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(OC)c(C(c2ccc(C)s2)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C21H27NO5S/c1-13-5-6-19(28-13)20(22-9-7-14(8-10-22)21(23)24)15-11-17(26-3)18(27-4)12-16(15)25-2/h5-6,11-12,14,20H,7-10H2,1-4H3,(H,23,24)
InChIKeyJQCSUULCMQNUNQ-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.97
Rot. Bonds7

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

1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3638791) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3638791
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(OC)c(C(c2ccc(C)s2)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C21H27NO5S/c1-13-5-6-19(28-13)20(22-9-7-14(8-10-22)21(23)24)15-11-17(26-3)18(27-4)12-16(15)25-2/h5-6,11-12,14,20H,7-10H2,1-4H3,(H,23,24)
InChIKeyJQCSUULCMQNUNQ-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

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

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Related Compounds

1-[(4-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5141792
1-[(3-fluoro-4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4012387
1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4280041
1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3566427
1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4008123
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-[(5-chlorothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3280135
1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272913
1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4309563
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3910684
1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4242446

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3638791) is 1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1cc(OC)c(C(c2ccc(C)s2)N2CCC(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is JQCSUULCMQNUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-13-5-6-19(28-13)20(22-9-7-14(8-10-22)21(23)24)15-11-17(26-3)18(27-4)12-16(15)25-2/h5-6,11-12,14,20H,7-10H2,1-4H3,(H,23,24).
What are the key properties of 1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(5-methylthiophen-2-yl)-(2,4,5-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-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3638791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).