N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C23H26ClN5O3 — CID 16597590

IUPACN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C23H26ClN5O3/c1-28-11-13-29(14-12-28)20-8-5-17(24)15-19(20)25-21(30)9-10-22-26-23(27-32-22)16-3-6-18(31-2)7-4-16/h3-8,15H,9-14H2,1-2H3,(H,25,30)
InChIKeyZKDQOHNWMFTKOH-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.72
Rot. Bonds7

About N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 16597590) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID16597590
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C23H26ClN5O3/c1-28-11-13-29(14-12-28)20-8-5-17(24)15-19(20)25-21(30)9-10-22-26-23(27-32-22)16-3-6-18(31-2)7-4-16/h3-8,15H,9-14H2,1-2H3,(H,25,30)
InChIKeyZKDQOHNWMFTKOH-UHFFFAOYSA-N
XLogP3.72
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 16597590) is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is COc1ccc(-c2noc(CCC(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)n2)cc1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is ZKDQOHNWMFTKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-28-11-13-29(14-12-28)20-8-5-17(24)15-19(20)25-21(30)9-10-22-26-23(27-32-22)16-3-6-18(31-2)7-4-16/h3-8,15H,9-14H2,1-2H3,(H,25,30).
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 455.95 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 16597590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).