5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine

C28H39ClN8O — CID 171350914

IUPAC5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine
SMILESCCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(Cc5ccc(Cl)cc5)CC4)C[C@H]3C)c(C)n2)o1
InChIInChI=1S/C28H39ClN8O/c1-5-23-18-36(26-20(4)32-25(15-31-26)27-33-34-28(38-27)30-6-2)19(3)16-37(23)24-11-13-35(14-12-24)17-21-7-9-22(29)10-8-21/h7-10,15,19,23-24H,5-6,11-14,16-18H2,1-4H3,(H,30,34)/t19-,23+/m1/s1
InChIKeyQZDJQLZEUSEOLT-XXBNENTESA-N
MW539.13 g/mol
LogP4.87
Rot. Bonds8

About 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine

5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine (PubChem CID 171350914) has the molecular formula C28H39ClN8O and a molecular weight of 539.13 g/mol. Its IUPAC name is 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine
PubChem CID171350914
Molecular FormulaC28H39ClN8O
Molecular Weight539.13 g/mol
Exact Mass538.29
IUPAC Name5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine
SMILESCCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(Cc5ccc(Cl)cc5)CC4)C[C@H]3C)c(C)n2)o1
InChIInChI=1S/C28H39ClN8O/c1-5-23-18-36(26-20(4)32-25(15-31-26)27-33-34-28(38-27)30-6-2)19(3)16-37(23)24-11-13-35(14-12-24)17-21-7-9-22(29)10-8-21/h7-10,15,19,23-24H,5-6,11-14,16-18H2,1-4H3,(H,30,34)/t19-,23+/m1/s1
InChIKeyQZDJQLZEUSEOLT-XXBNENTESA-N
XLogP4.87
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.13
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine (CID 171350914) is 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine is CCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(Cc5ccc(Cl)cc5)CC4)C[C@H]3C)c(C)n2)o1.
What is the InChIKey of 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine?
The InChIKey is QZDJQLZEUSEOLT-XXBNENTESA-N. The full InChI is InChI=1S/C28H39ClN8O/c1-5-23-18-36(26-20(4)32-25(15-31-26)27-33-34-28(38-27)30-6-2)19(3)16-37(23)24-11-13-35(14-12-24)17-21-7-9-22(29)10-8-21/h7-10,15,19,23-24H,5-6,11-14,16-18H2,1-4H3,(H,30,34)/t19-,23+/m1/s1.
What are the key properties of 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine?
5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine has a molecular weight of 539.13 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazin-2-yl]-N-ethyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 171350914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).