2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine

C133H169F6N21O13S2 — CID 160785770

IUPAC2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine
SMILESCC(C)(C)Sc1nccnc1CN1CCC(COc2ccccc2F)CC1.COc1cccc(OCC2CCN(Cc3nccnc3OC)CC2)c1.COc1nccnc1CN1CCC(/C=C/c2sccc2C)CC1.COc1nccnc1CN1CCC(COc2cc(F)ccc2F)CC1.COc1nccnc1CN1CCC(COc2cccc(C)c2)CC1.COc1nccnc1CN1CCC(COc2ccccc2C(F)(F)F)CC1.COc1nccnc1CN1CCC(OCc2ccccc2C)CC1
InChIInChI=1S/C21H28FN3OS.C19H22F3N3O2.C19H25N3O3.2C19H25N3O2.C18H21F2N3O2.C18H23N3OS/c1-21(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;1-26-18-16(23-8-9-24-18)12-25-10-6-14(7-11-25)13-27-17-5-3-2-4-15(17)19(20,21)22;1-23-16-4-3-5-17(12-16)25-14-15-6-10-22(11-7-15)13-18-19(24-2)21-9-8-20-18;1-15-4-3-5-17(12-15)24-14-16-6-10-22(11-7-16)13-18-19(23-2)21-9-8-20-18;1-15-5-3-4-6-16(15)14-24-17-7-11-22(12-8-17)13-18-19(23-2)21-10-9-20-18;1-24-18-16(21-6-7-22-18)11-23-8-4-13(5-9-23)12-25-17-10-14(19)2-3-15(17)20;1-14-7-12-23-17(14)4-3-15-5-10-21(11-6-15)13-16-18(22-2)20-9-8-19-16/h4-7,10-11,16H,8-9,12-15H2,1-3H3;2-5,8-9,14H,6-7,10-13H2,1H3;3-5,8-9,12,15H,6-7,10-11,13-14H2,1-2H3;3-5,8-9,12,16H,6-7,10-11,13-14H2,1-2H3;3-6,9-10,17H,7-8,11-14H2,1-2H3;2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3;3-4,7-9,12,15H,5-6,10-11,13H2,1-2H3/b;;;;;;4-3+
InChIKeySBENCHBMXKUHKK-FSRWFSARSA-N
MW2448.07 g/mol
LogP24.27
Rot. Bonds42

About 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine

2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine (PubChem CID 160785770) has the molecular formula C133H169F6N21O13S2 and a molecular weight of 2448.07 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine.

Molecular Properties

Compound Name2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine
PubChem CID160785770
Molecular FormulaC133H169F6N21O13S2
Molecular Weight2448.07 g/mol
Exact Mass2446.26
IUPAC Name2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine
SMILESCC(C)(C)Sc1nccnc1CN1CCC(COc2ccccc2F)CC1.COc1cccc(OCC2CCN(Cc3nccnc3OC)CC2)c1.COc1nccnc1CN1CCC(/C=C/c2sccc2C)CC1.COc1nccnc1CN1CCC(COc2cc(F)ccc2F)CC1.COc1nccnc1CN1CCC(COc2cccc(C)c2)CC1.COc1nccnc1CN1CCC(COc2ccccc2C(F)(F)F)CC1.COc1nccnc1CN1CCC(OCc2ccccc2C)CC1
InChIInChI=1S/C21H28FN3OS.C19H22F3N3O2.C19H25N3O3.2C19H25N3O2.C18H21F2N3O2.C18H23N3OS/c1-21(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;1-26-18-16(23-8-9-24-18)12-25-10-6-14(7-11-25)13-27-17-5-3-2-4-15(17)19(20,21)22;1-23-16-4-3-5-17(12-16)25-14-15-6-10-22(11-7-15)13-18-19(24-2)21-9-8-20-18;1-15-4-3-5-17(12-15)24-14-16-6-10-22(11-7-16)13-18-19(23-2)21-9-8-20-18;1-15-5-3-4-6-16(15)14-24-17-7-11-22(12-8-17)13-18-19(23-2)21-10-9-20-18;1-24-18-16(21-6-7-22-18)11-23-8-4-13(5-9-23)12-25-17-10-14(19)2-3-15(17)20;1-14-7-12-23-17(14)4-3-15-5-10-21(11-6-15)13-16-18(22-2)20-9-8-19-16/h4-7,10-11,16H,8-9,12-15H2,1-3H3;2-5,8-9,14H,6-7,10-13H2,1H3;3-5,8-9,12,15H,6-7,10-11,13-14H2,1-2H3;3-5,8-9,12,16H,6-7,10-11,13-14H2,1-2H3;3-6,9-10,17H,7-8,11-14H2,1-2H3;2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3;3-4,7-9,12,15H,5-6,10-11,13H2,1-2H3/b;;;;;;4-3+
InChIKeySBENCHBMXKUHKK-FSRWFSARSA-N
XLogP24.27
TPSA323.13 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds42
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002448.07
LogP ≤ 524.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]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;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine?
The IUPAC name of 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine (CID 160785770) is 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine.
What is the SMILES notation for 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine?
The canonical SMILES for 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine is CC(C)(C)Sc1nccnc1CN1CCC(COc2ccccc2F)CC1.COc1cccc(OCC2CCN(Cc3nccnc3OC)CC2)c1.COc1nccnc1CN1CCC(/C=C/c2sccc2C)CC1.COc1nccnc1CN1CCC(COc2cc(F)ccc2F)CC1.COc1nccnc1CN1CCC(COc2cccc(C)c2)CC1.COc1nccnc1CN1CCC(COc2ccccc2C(F)(F)F)CC1.COc1nccnc1CN1CCC(OCc2ccccc2C)CC1.
What is the InChIKey of 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine?
The InChIKey is SBENCHBMXKUHKK-FSRWFSARSA-N. The full InChI is InChI=1S/C21H28FN3OS.C19H22F3N3O2.C19H25N3O3.2C19H25N3O2.C18H21F2N3O2.C18H23N3OS/c1-21(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;1-26-18-16(23-8-9-24-18)12-25-10-6-14(7-11-25)13-27-17-5-3-2-4-15(17)19(20,21)22;1-23-16-4-3-5-17(12-16)25-14-15-6-10-22(11-7-15)13-18-19(24-2)21-9-8-20-18;1-15-4-3-5-17(12-15)24-14-16-6-10-22(11-7-16)13-18-19(23-2)21-9-8-20-18;1-15-5-3-4-6-16(15)14-24-17-7-11-22(12-8-17)13-18-19(23-2)21-10-9-20-18;1-24-18-16(21-6-7-22-18)11-23-8-4-13(5-9-23)12-25-17-10-14(19)2-3-15(17)20;1-14-7-12-23-17(14)4-3-15-5-10-21(11-6-15)13-16-18(22-2)20-9-8-19-16/h4-7,10-11,16H,8-9,12-15H2,1-3H3;2-5,8-9,14H,6-7,10-13H2,1H3;3-5,8-9,12,15H,6-7,10-11,13-14H2,1-2H3;3-5,8-9,12,16H,6-7,10-11,13-14H2,1-2H3;3-6,9-10,17H,7-8,11-14H2,1-2H3;2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3;3-4,7-9,12,15H,5-6,10-11,13H2,1-2H3/b;;;;;;4-3+.
What are the key properties of 2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine?
2-tert-butylsulfanyl-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine has a molecular weight of 2448.07 g/mol, XLogP of 24.27, 42 rotatable bonds, 0 hydrogen bond donors, and 36 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;2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine;2-methoxy-3-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(2-methylphenyl)methoxy]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[(E)-2-(3-methylthiophen-2-yl)ethenyl]piperidin-1-yl]methyl]pyrazine;2-methoxy-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]pyrazine is sourced from PubChem (CID 160785770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).