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

C20H24ClNO5S — CID 4309563

IUPAC1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(c2ccc(Cl)s2)N2CCC(C(=O)O)CC2)cc(OC)c1OC
InChIInChI=1S/C20H24ClNO5S/c1-25-14-10-13(11-15(26-2)19(14)27-3)18(16-4-5-17(21)28-16)22-8-6-12(7-9-22)20(23)24/h4-5,10-12,18H,6-9H2,1-3H3,(H,23,24)
InChIKeyYXQFJZWUZAPASU-UHFFFAOYSA-N
MW425.93 g/mol
LogP4.31
Rot. Bonds7

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

1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4309563) has the molecular formula C20H24ClNO5S and a molecular weight of 425.93 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4309563
Molecular FormulaC20H24ClNO5S
Molecular Weight425.93 g/mol
Exact Mass425.11
IUPAC Name1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(c2ccc(Cl)s2)N2CCC(C(=O)O)CC2)cc(OC)c1OC
InChIInChI=1S/C20H24ClNO5S/c1-25-14-10-13(11-15(26-2)19(14)27-3)18(16-4-5-17(21)28-16)22-8-6-12(7-9-22)20(23)24/h4-5,10-12,18H,6-9H2,1-3H3,(H,23,24)
InChIKeyYXQFJZWUZAPASU-UHFFFAOYSA-N
XLogP4.31
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[(5-chlorothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3280135
1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4039346
1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3345216
1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309568
1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 5003314
1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5177950
1-[(5-bromothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4299523
1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4658011
1-[(3-fluoro-4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4012387
1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3995629
1-[(5-methylthiophen-2-yl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3638791
1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3566427

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 4309563) is 1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1cc(C(c2ccc(Cl)s2)N2CCC(C(=O)O)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is YXQFJZWUZAPASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO5S/c1-25-14-10-13(11-15(26-2)19(14)27-3)18(16-4-5-17(21)28-16)22-8-6-12(7-9-22)20(23)24/h4-5,10-12,18H,6-9H2,1-3H3,(H,23,24).
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 425.93 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4309563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).