1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen

C25H37N7O2 — CID 162175829

IUPAC1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen
SMILESCCC(=O)N1CCN(c2cnc(C)c(-c3nnc(-c4ccc(CNC)cc4)o3)n2)C[C@@H]1C(C)C.[H][H].[H][H]
InChIInChI=1S/C25H33N7O2.2H2/c1-6-22(33)32-12-11-31(15-20(32)16(2)3)21-14-27-17(4)23(28-21)25-30-29-24(34-25)19-9-7-18(8-10-19)13-26-5;;/h7-10,14,16,20,26H,6,11-13,15H2,1-5H3;2*1H/t20-;;/m1../s1
InChIKeyZOJPUCDGGSYBGX-FAVHNTAZSA-N
MW467.62 g/mol
LogP3.80
Rot. Bonds7

About 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen

1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen (PubChem CID 162175829) has the molecular formula C25H37N7O2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen.

Molecular Properties

Compound Name1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen
PubChem CID162175829
Molecular FormulaC25H37N7O2
Molecular Weight467.62 g/mol
Exact Mass467.30
IUPAC Name1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen
SMILESCCC(=O)N1CCN(c2cnc(C)c(-c3nnc(-c4ccc(CNC)cc4)o3)n2)C[C@@H]1C(C)C.[H][H].[H][H]
InChIInChI=1S/C25H33N7O2.2H2/c1-6-22(33)32-12-11-31(15-20(32)16(2)3)21-14-27-17(4)23(28-21)25-30-29-24(34-25)19-9-7-18(8-10-19)13-26-5;;/h7-10,14,16,20,26H,6,11-13,15H2,1-5H3;2*1H/t20-;;/m1../s1
InChIKeyZOJPUCDGGSYBGX-FAVHNTAZSA-N
XLogP3.80
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen with MolForge

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Related Compounds

1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one
CID 162033773
1-[4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]piperazin-1-yl]propan-1-one
CID 159627603
(3R)-1-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]pyrrolidin-3-ol;molecular hydrogen
CID 162249367
1-[4-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]-2-phenylethanone;molecular hydrogen
CID 159144483
cyclopentyl-[4-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]methanone;molecular hydrogen
CID 159001872
2-[6-(4-ethylsulfonylpiperazin-1-yl)-3-methylpyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen
CID 162010857
N-[1-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]azetidin-3-yl]ethanesulfonamide;molecular hydrogen
CID 162003585
5-(8-ethylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
CID 66744487
[4-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 161402480
1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
CID 158306992
1-[4-[5-[6-[3-chloro-4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
CID 161254830
1-[4-[5-[6-(3-fluoro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
CID 159361334

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen?
The IUPAC name of 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen (CID 162175829) is 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen.
What is the SMILES notation for 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen?
The canonical SMILES for 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen is CCC(=O)N1CCN(c2cnc(C)c(-c3nnc(-c4ccc(CNC)cc4)o3)n2)C[C@@H]1C(C)C.[H][H].[H][H].
What is the InChIKey of 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen?
The InChIKey is ZOJPUCDGGSYBGX-FAVHNTAZSA-N. The full InChI is InChI=1S/C25H33N7O2.2H2/c1-6-22(33)32-12-11-31(15-20(32)16(2)3)21-14-27-17(4)23(28-21)25-30-29-24(34-25)19-9-7-18(8-10-19)13-26-5;;/h7-10,14,16,20,26H,6,11-13,15H2,1-5H3;2*1H/t20-;;/m1../s1.
What are the key properties of 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen?
1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen has a molecular weight of 467.62 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one;molecular hydrogen is sourced from PubChem (CID 162175829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).