2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine

C17H21N3OS — CID 133413751

IUPAC2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine
SMILESCOC1CCN(c2cncc(SCc3ccccc3)n2)CC1
InChIInChI=1S/C17H21N3OS/c1-21-15-7-9-20(10-8-15)16-11-18-12-17(19-16)22-13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3
InChIKeyLKKOMJBVTZAFLB-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.38
Rot. Bonds5

About 2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine

2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine (PubChem CID 133413751) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine.

Molecular Properties

Compound Name2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine
PubChem CID133413751
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine
SMILESCOC1CCN(c2cncc(SCc3ccccc3)n2)CC1
InChIInChI=1S/C17H21N3OS/c1-21-15-7-9-20(10-8-15)16-11-18-12-17(19-16)22-13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3
InChIKeyLKKOMJBVTZAFLB-UHFFFAOYSA-N
XLogP3.38
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-6-(4-ethylpiperazin-1-yl)pyrazine
CID 133413581
1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol
CID 133390013
1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-1,3-diazinan-2-one
CID 133390053
2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine
CID 133390082
2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]-5-methyl-4,5-dihydro-1,3-thiazole
CID 133389821
2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile
CID 133389483
5-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]-3-ethyl-1,2,4-thiadiazole
CID 133389858
N-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2-fluorobenzamide
CID 133389237
1-(6-benzylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 133413644
4-(6-benzylsulfanylpyrazin-2-yl)-2,2-diethyl-1,4-thiazinane 1-oxide
CID 133479425
5-(6-benzylsulfanylpyrazin-2-yl)-1-methyl-2-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 133389632
[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 133389485

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine?
The IUPAC name of 2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine (CID 133413751) is 2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine.
What is the SMILES notation for 2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine?
The canonical SMILES for 2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine is COC1CCN(c2cncc(SCc3ccccc3)n2)CC1.
What is the InChIKey of 2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine?
The InChIKey is LKKOMJBVTZAFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-21-15-7-9-20(10-8-15)16-11-18-12-17(19-16)22-13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3.
What are the key properties of 2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine?
2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine has a molecular weight of 315.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine is sourced from PubChem (CID 133413751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).