5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide

C42H53N9O2 — CID 67145438

IUPAC5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc1.Cc1nc(-c2ccc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc2)no1
InChIInChI=1S/C21H25N5O.C21H28N4O/c1-15(2)25-10-12-26(13-11-25)20-9-8-19(14-22-20)17-4-6-18(7-5-17)21-23-16(3)27-24-21;1-16(2)24-10-12-25(13-11-24)21-9-8-20(15-23-21)19-6-4-18(5-7-19)14-22-17(3)26/h4-9,14-15H,10-13H2,1-3H3;4-9,15-16H,10-14H2,1-3H3,(H,22,26)
InChIKeySEFATVYSTKZPIC-UHFFFAOYSA-N
MW715.95 g/mol
LogP6.55
Rot. Bonds9

About 5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide

5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide (PubChem CID 67145438) has the molecular formula C42H53N9O2 and a molecular weight of 715.95 g/mol. Its IUPAC name is 5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide
PubChem CID67145438
Molecular FormulaC42H53N9O2
Molecular Weight715.95 g/mol
Exact Mass715.43
IUPAC Name5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc1.Cc1nc(-c2ccc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc2)no1
InChIInChI=1S/C21H25N5O.C21H28N4O/c1-15(2)25-10-12-26(13-11-25)20-9-8-19(14-22-20)17-4-6-18(7-5-17)21-23-16(3)27-24-21;1-16(2)24-10-12-25(13-11-24)21-9-8-20(15-23-21)19-6-4-18(5-7-19)14-22-17(3)26/h4-9,14-15H,10-13H2,1-3H3;4-9,15-16H,10-14H2,1-3H3,(H,22,26)
InChIKeySEFATVYSTKZPIC-UHFFFAOYSA-N
XLogP6.55
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.95
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide?
The IUPAC name of 5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide (CID 67145438) is 5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide.
What is the SMILES notation for 5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide?
The canonical SMILES for 5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc1.Cc1nc(-c2ccc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc2)no1.
What is the InChIKey of 5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide?
The InChIKey is SEFATVYSTKZPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.C21H28N4O/c1-15(2)25-10-12-26(13-11-25)20-9-8-19(14-22-20)17-4-6-18(7-5-17)21-23-16(3)27-24-21;1-16(2)24-10-12-25(13-11-24)21-9-8-20(15-23-21)19-6-4-18(5-7-19)14-22-17(3)26/h4-9,14-15H,10-13H2,1-3H3;4-9,15-16H,10-14H2,1-3H3,(H,22,26).
What are the key properties of 5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide?
5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide has a molecular weight of 715.95 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-1,2,4-oxadiazole;N-[[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]acetamide is sourced from PubChem (CID 67145438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).