1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid

C17H20N2O2S — CID 3990100

IUPAC1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
SMILESCc1csc(C(c2cccnc2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C17H20N2O2S/c1-12-9-15(22-11-12)16(13-5-4-7-18-10-13)19-8-3-2-6-14(19)17(20)21/h4-5,7,9-11,14,16H,2-3,6,8H2,1H3,(H,20,21)
InChIKeyXCSNKMGDSRELKM-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.48
Rot. Bonds4

About 1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid

1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 3990100) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
PubChem CID3990100
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
SMILESCc1csc(C(c2cccnc2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C17H20N2O2S/c1-12-9-15(22-11-12)16(13-5-4-7-18-10-13)19-8-3-2-6-14(19)17(20)21/h4-5,7,9-11,14,16H,2-3,6,8H2,1H3,(H,20,21)
InChIKeyXCSNKMGDSRELKM-UHFFFAOYSA-N
XLogP3.48
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[pyridin-3-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4660480
1-[(3-methyl-2-pyridinyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4274900
1-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 3942508
1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid
CID 4290009
1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 4694200
1-[(2-chlorophenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5160603
1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 4009744
1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 5041277
1-[(5-ethyl-2-pyridinyl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 4261190
1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4588355
1-[(2-methoxyphenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3919091
1-[(3,5-dimethylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 5222322

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid (CID 3990100) is 1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid is Cc1csc(C(c2cccnc2)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is XCSNKMGDSRELKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12-9-15(22-11-12)16(13-5-4-7-18-10-13)19-8-3-2-6-14(19)17(20)21/h4-5,7,9-11,14,16H,2-3,6,8H2,1H3,(H,20,21).
What are the key properties of 1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid?
1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 316.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3990100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).