5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole

C40H56N6O4 — CID 134579299

IUPAC5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole
SMILESCc1ccc(N2CCN(CCCOCCc3cc(CCc4ccc(N5CCN(CCCCOCc6cc(C)on6)CC5)cc4)on3)CC2)cc1
InChIInChI=1S/C40H56N6O4/c1-33-6-11-38(12-7-33)45-25-21-44(22-26-45)18-5-28-47-29-16-36-31-40(50-41-36)15-10-35-8-13-39(14-9-35)46-23-19-43(20-24-46)17-3-4-27-48-32-37-30-34(2)49-42-37/h6-9,11-14,30-31H,3-5,10,15-29,32H2,1-2H3
InChIKeyMUUYONQJHCTIEZ-UHFFFAOYSA-N
MW684.93 g/mol
LogP5.96
Rot. Bonds19

About 5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole

5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole (PubChem CID 134579299) has the molecular formula C40H56N6O4 and a molecular weight of 684.93 g/mol. Its IUPAC name is 5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole
PubChem CID134579299
Molecular FormulaC40H56N6O4
Molecular Weight684.93 g/mol
Exact Mass684.44
IUPAC Name5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole
SMILESCc1ccc(N2CCN(CCCOCCc3cc(CCc4ccc(N5CCN(CCCCOCc6cc(C)on6)CC5)cc4)on3)CC2)cc1
InChIInChI=1S/C40H56N6O4/c1-33-6-11-38(12-7-33)45-25-21-44(22-26-45)18-5-28-47-29-16-36-31-40(50-41-36)15-10-35-8-13-39(14-9-35)46-23-19-43(20-24-46)17-3-4-27-48-32-37-30-34(2)49-42-37/h6-9,11-14,30-31H,3-5,10,15-29,32H2,1-2H3
InChIKeyMUUYONQJHCTIEZ-UHFFFAOYSA-N
XLogP5.96
TPSA83.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.93
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole (CID 134579299) is 5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole is Cc1ccc(N2CCN(CCCOCCc3cc(CCc4ccc(N5CCN(CCCCOCc6cc(C)on6)CC5)cc4)on3)CC2)cc1.
What is the InChIKey of 5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole?
The InChIKey is MUUYONQJHCTIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N6O4/c1-33-6-11-38(12-7-33)45-25-21-44(22-26-45)18-5-28-47-29-16-36-31-40(50-41-36)15-10-35-8-13-39(14-9-35)46-23-19-43(20-24-46)17-3-4-27-48-32-37-30-34(2)49-42-37/h6-9,11-14,30-31H,3-5,10,15-29,32H2,1-2H3.
What are the key properties of 5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole?
5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole has a molecular weight of 684.93 g/mol, XLogP of 5.96, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-[4-[4-[2-[3-[2-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]ethyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]butoxymethyl]-1,2-oxazole is sourced from PubChem (CID 134579299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).