1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid

C17H20N2O2S — CID 4299177

IUPAC1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccccn2)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C17H20N2O2S/c1-12-7-8-15(22-12)16(14-6-2-3-9-18-14)19-10-4-5-13(11-19)17(20)21/h2-3,6-9,13,16H,4-5,10-11H2,1H3,(H,20,21)
InChIKeyKIKFWFBEVVDVDR-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.34
Rot. Bonds4

About 1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid

1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 4299177) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
PubChem CID4299177
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccccn2)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C17H20N2O2S/c1-12-7-8-15(22-12)16(14-6-2-3-9-18-14)19-10-4-5-13(11-19)17(20)21/h2-3,6-9,13,16H,4-5,10-11H2,1H3,(H,20,21)
InChIKeyKIKFWFBEVVDVDR-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methyl-2-pyridinyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3494421
1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3984942
1-[(4-propan-2-ylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4595447
1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4266233
1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4242446
1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4271286
1-[pyridin-2-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 5201610
1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272913
1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3535376
1-[(2-methylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3884139
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4320182
1-[(3-methoxy-4-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3887365

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid (CID 4299177) is 1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid is Cc1ccc(C(c2ccccn2)N2CCCC(C(=O)O)C2)s1.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is KIKFWFBEVVDVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12-7-8-15(22-12)16(14-6-2-3-9-18-14)19-10-4-5-13(11-19)17(20)21/h2-3,6-9,13,16H,4-5,10-11H2,1H3,(H,20,21).
What are the key properties of 1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid has a molecular weight of 316.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4299177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).