2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine

C21H28FN3OS — CID 22248498

IUPAC2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine
SMILESCC(C)(C)Oc1nccnc1CN1CCC(SCc2ccccc2F)CC1
InChIInChI=1S/C21H28FN3OS/c1-21(2,3)26-20-19(23-10-11-24-20)14-25-12-8-17(9-13-25)27-15-16-6-4-5-7-18(16)22/h4-7,10-11,17H,8-9,12-15H2,1-3H3
InChIKeyLEDATOIJARHXEZ-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.69
Rot. Bonds6

About 2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine

2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine (PubChem CID 22248498) has the molecular formula C21H28FN3OS and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine.

Molecular Properties

Compound Name2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine
PubChem CID22248498
Molecular FormulaC21H28FN3OS
Molecular Weight389.54 g/mol
Exact Mass389.19
IUPAC Name2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine
SMILESCC(C)(C)Oc1nccnc1CN1CCC(SCc2ccccc2F)CC1
InChIInChI=1S/C21H28FN3OS/c1-21(2,3)26-20-19(23-10-11-24-20)14-25-12-8-17(9-13-25)27-15-16-6-4-5-7-18(16)22/h4-7,10-11,17H,8-9,12-15H2,1-3H3
InChIKeyLEDATOIJARHXEZ-UHFFFAOYSA-N
XLogP4.69
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine?
The IUPAC name of 2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine (CID 22248498) is 2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine.
What is the SMILES notation for 2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine?
The canonical SMILES for 2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine is CC(C)(C)Oc1nccnc1CN1CCC(SCc2ccccc2F)CC1.
What is the InChIKey of 2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine?
The InChIKey is LEDATOIJARHXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3OS/c1-21(2,3)26-20-19(23-10-11-24-20)14-25-12-8-17(9-13-25)27-15-16-6-4-5-7-18(16)22/h4-7,10-11,17H,8-9,12-15H2,1-3H3.
What are the key properties of 2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine?
2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine has a molecular weight of 389.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine is sourced from PubChem (CID 22248498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).