[1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium

C17H21F2N4S+ — CID 163486417

IUPAC[1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium
SMILESCc1nc(N2CCC(C)([NH3+])CC2)cnc1Sc1cccc(F)c1F
InChIInChI=1S/C17H20F2N4S/c1-11-16(24-13-5-3-4-12(18)15(13)19)21-10-14(22-11)23-8-6-17(2,20)7-9-23/h3-5,10H,6-9,20H2,1-2H3/p+1
InChIKeyCIXWDOXBRQTRKS-UHFFFAOYSA-O
MW351.45 g/mol
LogP2.82
Rot. Bonds3

About [1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium

[1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium (PubChem CID 163486417) has the molecular formula C17H21F2N4S+ and a molecular weight of 351.45 g/mol. Its IUPAC name is [1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium.

Molecular Properties

Compound Name[1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium
PubChem CID163486417
Molecular FormulaC17H21F2N4S+
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC Name[1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium
SMILESCc1nc(N2CCC(C)([NH3+])CC2)cnc1Sc1cccc(F)c1F
InChIInChI=1S/C17H20F2N4S/c1-11-16(24-13-5-3-4-12(18)15(13)19)21-10-14(22-11)23-8-6-17(2,20)7-9-23/h3-5,10H,6-9,20H2,1-2H3/p+1
InChIKeyCIXWDOXBRQTRKS-UHFFFAOYSA-O
XLogP2.82
TPSA56.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium?
The IUPAC name of [1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium (CID 163486417) is [1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium.
What is the SMILES notation for [1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium?
The canonical SMILES for [1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium is Cc1nc(N2CCC(C)([NH3+])CC2)cnc1Sc1cccc(F)c1F.
What is the InChIKey of [1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium?
The InChIKey is CIXWDOXBRQTRKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20F2N4S/c1-11-16(24-13-5-3-4-12(18)15(13)19)21-10-14(22-11)23-8-6-17(2,20)7-9-23/h3-5,10H,6-9,20H2,1-2H3/p+1.
What are the key properties of [1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium?
[1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium has a molecular weight of 351.45 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2,3-difluorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]azanium is sourced from PubChem (CID 163486417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).