2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine

C19H22N6S — CID 133390082

IUPAC2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine
SMILESc1ccc(CSc2cncc(N3CCC(Cn4ccnn4)CC3)n2)cc1
InChIInChI=1S/C19H22N6S/c1-2-4-17(5-3-1)15-26-19-13-20-12-18(22-19)24-9-6-16(7-10-24)14-25-11-8-21-23-25/h1-5,8,11-13,16H,6-7,9-10,14-15H2
InChIKeyXNDOLGYRJCYCOC-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.28
Rot. Bonds6

About 2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine

2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine (PubChem CID 133390082) has the molecular formula C19H22N6S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine.

Molecular Properties

Compound Name2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine
PubChem CID133390082
Molecular FormulaC19H22N6S
Molecular Weight366.49 g/mol
Exact Mass366.16
IUPAC Name2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine
SMILESc1ccc(CSc2cncc(N3CCC(Cn4ccnn4)CC3)n2)cc1
InChIInChI=1S/C19H22N6S/c1-2-4-17(5-3-1)15-26-19-13-20-12-18(22-19)24-9-6-16(7-10-24)14-25-11-8-21-23-25/h1-5,8,11-13,16H,6-7,9-10,14-15H2
InChIKeyXNDOLGYRJCYCOC-UHFFFAOYSA-N
XLogP3.28
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine
CID 133413751
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-ethylpiperazin-1-yl)pyrazine
CID 133413581
4-(6-benzylsulfanylpyrazin-2-yl)-2-(pyrazol-1-ylmethyl)morpholine
CID 133389617
3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine
CID 133412698
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
N-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2-fluorobenzamide
CID 133389237
5-bromo-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridine
CID 71967664
5-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]-3-ethyl-1,2,4-thiadiazole
CID 133389858
1-(6-benzylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 133413644

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine?
The IUPAC name of 2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine (CID 133390082) is 2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine.
What is the SMILES notation for 2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine?
The canonical SMILES for 2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine is c1ccc(CSc2cncc(N3CCC(Cn4ccnn4)CC3)n2)cc1.
What is the InChIKey of 2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine?
The InChIKey is XNDOLGYRJCYCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6S/c1-2-4-17(5-3-1)15-26-19-13-20-12-18(22-19)24-9-6-16(7-10-24)14-25-11-8-21-23-25/h1-5,8,11-13,16H,6-7,9-10,14-15H2.
What are the key properties of 2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine?
2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine has a molecular weight of 366.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine is sourced from PubChem (CID 133390082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).