1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

C18H22N2O2S — CID 3521206

IUPAC1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1csc(C(c2ccncc2C)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C18H22N2O2S/c1-12-8-16(23-11-12)17(15-5-6-19-9-13(15)2)20-7-3-4-14(10-20)18(21)22/h5-6,8-9,11,14,17H,3-4,7,10H2,1-2H3,(H,21,22)
InChIKeyDDDKWXBPNVXNDU-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.65
Rot. Bonds4

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

1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 3521206) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID3521206
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1csc(C(c2ccncc2C)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C18H22N2O2S/c1-12-8-16(23-11-12)17(15-5-6-19-9-13(15)2)20-7-3-4-14(10-20)18(21)22/h5-6,8-9,11,14,17H,3-4,7,10H2,1-2H3,(H,21,22)
InChIKeyDDDKWXBPNVXNDU-UHFFFAOYSA-N
XLogP3.65
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3561730
1-[(5-fluoro-2-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4004901
1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3935163
1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664312
1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3402819
1-[(4-methylsulfanylphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3465094
1-[(3-methylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4013318
1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3560605
1-[(2,4-dimethylphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3305516
1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 3914852
1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 3990100
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 3521206) is 1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is Cc1csc(C(c2ccncc2C)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is DDDKWXBPNVXNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-12-8-16(23-11-12)17(15-5-6-19-9-13(15)2)20-7-3-4-14(10-20)18(21)22/h5-6,8-9,11,14,17H,3-4,7,10H2,1-2H3,(H,21,22).
What are the key properties of 1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 330.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3521206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).