2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine

C122H160F6N18O9S6 — CID 161180614

IUPAC2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine
SMILESCC(C)(C)Oc1nccnc1CN1CCC(CS(=O)c2ccccc2F)CC1.CC(C)(C)Oc1nccnc1CN1CCC(CSc2ccccc2F)CC1.CC(C)(C)Oc1nccnc1CN1CCC(S(=O)(=O)Cc2ccccc2F)CC1.CC(C)(C)Oc1nccnc1CN1CCC(SCc2ccccc2F)CC1.CC(C)(C)Sc1nccnc1CN1CCC(COc2ccccc2F)CC1.Fc1ccccc1OCC1CCN(Cc2ncc[nH]c2=S)CC1
InChIInChI=1S/C21H28FN3O3S.C21H28FN3O2S.3C21H28FN3OS.C17H20FN3OS/c1-21(2,3)28-20-19(23-10-11-24-20)14-25-12-8-17(9-13-25)29(26,27)15-16-6-4-5-7-18(16)22;1-21(2,3)27-20-18(23-10-11-24-20)14-25-12-8-16(9-13-25)15-28(26)19-7-5-4-6-17(19)22;1-21(2,3)26-20-18(23-10-11-24-20)14-25-12-8-16(9-13-25)15-27-19-7-5-4-6-17(19)22;1-21(2,3)27-20-18(23-10-11-24-20)14-25-12-8-16(9-13-25)15-26-19-7-5-4-6-17(19)22;1-21(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;18-14-3-1-2-4-16(14)22-12-13-5-9-21(10-6-13)11-15-17(23)20-8-7-19-15/h4-7,10-11,17H,8-9,12-15H2,1-3H3;4-7,10-11,16H,8-9,12-15H2,1-3H3;2*4-7,10-11,16H,8-9,12-15H2,1-3H3;4-7,10-11,17H,8-9,12-15H2,1-3H3;1-4,7-8,13H,5-6,9-12H2,(H,20,23)
InChIKeyUSKAHVJHIVEOCQ-UHFFFAOYSA-N
MW2329.13 g/mol
LogP25.04
Rot. Bonds35

About 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine

2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine (PubChem CID 161180614) has the molecular formula C122H160F6N18O9S6 and a molecular weight of 2329.13 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine.

Molecular Properties

Compound Name2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine
PubChem CID161180614
Molecular FormulaC122H160F6N18O9S6
Molecular Weight2329.13 g/mol
Exact Mass2327.08
IUPAC Name2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine
SMILESCC(C)(C)Oc1nccnc1CN1CCC(CS(=O)c2ccccc2F)CC1.CC(C)(C)Oc1nccnc1CN1CCC(CSc2ccccc2F)CC1.CC(C)(C)Oc1nccnc1CN1CCC(S(=O)(=O)Cc2ccccc2F)CC1.CC(C)(C)Oc1nccnc1CN1CCC(SCc2ccccc2F)CC1.CC(C)(C)Sc1nccnc1CN1CCC(COc2ccccc2F)CC1.Fc1ccccc1OCC1CCN(Cc2ncc[nH]c2=S)CC1
InChIInChI=1S/C21H28FN3O3S.C21H28FN3O2S.3C21H28FN3OS.C17H20FN3OS/c1-21(2,3)28-20-19(23-10-11-24-20)14-25-12-8-17(9-13-25)29(26,27)15-16-6-4-5-7-18(16)22;1-21(2,3)27-20-18(23-10-11-24-20)14-25-12-8-16(9-13-25)15-28(26)19-7-5-4-6-17(19)22;1-21(2,3)26-20-18(23-10-11-24-20)14-25-12-8-16(9-13-25)15-27-19-7-5-4-6-17(19)22;1-21(2,3)27-20-18(23-10-11-24-20)14-25-12-8-16(9-13-25)15-26-19-7-5-4-6-17(19)22;1-21(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;18-14-3-1-2-4-16(14)22-12-13-5-9-21(10-6-13)11-15-17(23)20-8-7-19-15/h4-7,10-11,17H,8-9,12-15H2,1-3H3;4-7,10-11,16H,8-9,12-15H2,1-3H3;2*4-7,10-11,16H,8-9,12-15H2,1-3H3;4-7,10-11,17H,8-9,12-15H2,1-3H3;1-4,7-8,13H,5-6,9-12H2,(H,20,23)
InChIKeyUSKAHVJHIVEOCQ-UHFFFAOYSA-N
XLogP25.04
TPSA283.61 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds35
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002329.13
LogP ≤ 525.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine?
The IUPAC name of 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine (CID 161180614) is 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine.
What is the SMILES notation for 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine?
The canonical SMILES for 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine is CC(C)(C)Oc1nccnc1CN1CCC(CS(=O)c2ccccc2F)CC1.CC(C)(C)Oc1nccnc1CN1CCC(CSc2ccccc2F)CC1.CC(C)(C)Oc1nccnc1CN1CCC(S(=O)(=O)Cc2ccccc2F)CC1.CC(C)(C)Oc1nccnc1CN1CCC(SCc2ccccc2F)CC1.CC(C)(C)Sc1nccnc1CN1CCC(COc2ccccc2F)CC1.Fc1ccccc1OCC1CCN(Cc2ncc[nH]c2=S)CC1.
What is the InChIKey of 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine?
The InChIKey is USKAHVJHIVEOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S.C21H28FN3O2S.3C21H28FN3OS.C17H20FN3OS/c1-21(2,3)28-20-19(23-10-11-24-20)14-25-12-8-17(9-13-25)29(26,27)15-16-6-4-5-7-18(16)22;1-21(2,3)27-20-18(23-10-11-24-20)14-25-12-8-16(9-13-25)15-28(26)19-7-5-4-6-17(19)22;1-21(2,3)26-20-18(23-10-11-24-20)14-25-12-8-16(9-13-25)15-27-19-7-5-4-6-17(19)22;1-21(2,3)27-20-18(23-10-11-24-20)14-25-12-8-16(9-13-25)15-26-19-7-5-4-6-17(19)22;1-21(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;18-14-3-1-2-4-16(14)22-12-13-5-9-21(10-6-13)11-15-17(23)20-8-7-19-15/h4-7,10-11,17H,8-9,12-15H2,1-3H3;4-7,10-11,16H,8-9,12-15H2,1-3H3;2*4-7,10-11,16H,8-9,12-15H2,1-3H3;4-7,10-11,17H,8-9,12-15H2,1-3H3;1-4,7-8,13H,5-6,9-12H2,(H,20,23).
What are the key properties of 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine?
2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine has a molecular weight of 2329.13 g/mol, XLogP of 25.04, 35 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazine-2-thione;2-[[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)methylsulfonyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine;2-[[4-[(2-fluorophenyl)sulfinylmethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine is sourced from PubChem (CID 161180614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).