N-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide

C21H24N6O2 — CID 154758351

IUPACN-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(-c2nc(-c3cc(N4CCN(C)CC4)ccn3)no2)c1
InChIInChI=1S/C21H24N6O2/c1-15(28)23-14-16-4-3-5-17(12-16)21-24-20(25-29-21)19-13-18(6-7-22-19)27-10-8-26(2)9-11-27/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,28)
InChIKeyXCITYQWSGBGFKI-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.19
Rot. Bonds5

About N-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide

N-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide (PubChem CID 154758351) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide
PubChem CID154758351
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC NameN-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(-c2nc(-c3cc(N4CCN(C)CC4)ccn3)no2)c1
InChIInChI=1S/C21H24N6O2/c1-15(28)23-14-16-4-3-5-17(12-16)21-24-20(25-29-21)19-13-18(6-7-22-19)27-10-8-26(2)9-11-27/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,28)
InChIKeyXCITYQWSGBGFKI-UHFFFAOYSA-N
XLogP2.19
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide (CID 154758351) is N-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(-c2nc(-c3cc(N4CCN(C)CC4)ccn3)no2)c1.
What is the InChIKey of N-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide?
The InChIKey is XCITYQWSGBGFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-15(28)23-14-16-4-3-5-17(12-16)21-24-20(25-29-21)19-13-18(6-7-22-19)27-10-8-26(2)9-11-27/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,28).
What are the key properties of N-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide?
N-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide has a molecular weight of 392.46 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 154758351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).