5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine

C21H29N3O3S — CID 168974943

IUPAC5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine
SMILESCCCCc1cnc(-c2ccc(OC)cc2)c(N2CCC(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C21H29N3O3S/c1-4-5-6-17-15-22-20(16-7-9-18(27-2)10-8-16)21(23-17)24-13-11-19(12-14-24)28(3,25)26/h7-10,15,19H,4-6,11-14H2,1-3H3
InChIKeyDDILSLKUVWXWLQ-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.51
Rot. Bonds7

About 5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine

5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine (PubChem CID 168974943) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine.

Molecular Properties

Compound Name5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine
PubChem CID168974943
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine
SMILESCCCCc1cnc(-c2ccc(OC)cc2)c(N2CCC(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C21H29N3O3S/c1-4-5-6-17-15-22-20(16-7-9-18(27-2)10-8-16)21(23-17)24-13-11-19(12-14-24)28(3,25)26/h7-10,15,19H,4-6,11-14H2,1-3H3
InChIKeyDDILSLKUVWXWLQ-UHFFFAOYSA-N
XLogP3.51
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]acetate
CID 168975276
1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide
CID 170001295
1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975090
1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974908
methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168975072
2-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]phenoxy]acetic acid
CID 138532303
6-(5-butyl-3-piperidin-1-ylpyrazin-2-yl)-1H-indole
CID 175918144
1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975048
1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974837
1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974937
1-[2-butyl-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]piperidine-4-carboxylic acid
CID 168974961
4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid
CID 138532302

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine?
The IUPAC name of 5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine (CID 168974943) is 5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine.
What is the SMILES notation for 5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine?
The canonical SMILES for 5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine is CCCCc1cnc(-c2ccc(OC)cc2)c(N2CCC(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine?
The InChIKey is DDILSLKUVWXWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-4-5-6-17-15-22-20(16-7-9-18(27-2)10-8-16)21(23-17)24-13-11-19(12-14-24)28(3,25)26/h7-10,15,19H,4-6,11-14H2,1-3H3.
What are the key properties of 5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine?
5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine has a molecular weight of 403.55 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine is sourced from PubChem (CID 168974943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).