1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid

C21H27N3O5S — CID 168975090

IUPAC1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOCCCc1cnc(-c2ccc(S(C)(=O)=O)cc2)c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C21H27N3O5S/c1-29-13-3-4-17-14-22-19(15-5-7-18(8-6-15)30(2,27)28)20(23-17)24-11-9-16(10-12-24)21(25)26/h5-8,14,16H,3-4,9-13H2,1-2H3,(H,25,26)
InChIKeyGIQYBQMVLQGLCF-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.43
Rot. Bonds8

About 1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid

1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 168975090) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID168975090
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOCCCc1cnc(-c2ccc(S(C)(=O)=O)cc2)c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C21H27N3O5S/c1-29-13-3-4-17-14-22-19(15-5-7-18(8-6-15)30(2,27)28)20(23-17)24-11-9-16(10-12-24)21(25)26/h5-8,14,16H,3-4,9-13H2,1-2H3,(H,25,26)
InChIKeyGIQYBQMVLQGLCF-UHFFFAOYSA-N
XLogP2.43
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-imidazo[1,5-a]pyridin-6-yl-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974863
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975113
1-[6-(3-methoxypropyl)-3-quinolin-4-ylpyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974731
1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975048
1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974908
5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine
CID 168974943
1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974829
1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974818
1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974937
(2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid
CID 168974798
1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974751
1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974837

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid (CID 168975090) is 1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid is COCCCc1cnc(-c2ccc(S(C)(=O)=O)cc2)c(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is GIQYBQMVLQGLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-29-13-3-4-17-14-22-19(15-5-7-18(8-6-15)30(2,27)28)20(23-17)24-11-9-16(10-12-24)21(25)26/h5-8,14,16H,3-4,9-13H2,1-2H3,(H,25,26).
What are the key properties of 1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168975090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).