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

C37H50N6O3 — CID 146942040

IUPAC5-methyl-3-[2-[4-[4-[2-[3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole
SMILESCc1ccc(N2CCN(CCCCc3cc(CCc4ccc(N5CCN(CCOCc6cc(C)on6)CC5)cc4)on3)CC2)cc1
InChIInChI=1S/C37H50N6O3/c1-30-6-11-35(12-7-30)42-21-17-40(18-22-42)16-4-3-5-33-28-37(46-38-33)15-10-32-8-13-36(14-9-32)43-23-19-41(20-24-43)25-26-44-29-34-27-31(2)45-39-34/h6-9,11-14,27-28H,3-5,10,15-26,29H2,1-2H3
InChIKeyAHBDTGCZBFUHDN-UHFFFAOYSA-N
MW626.85 g/mol
LogP5.55
Rot. Bonds15

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

5-methyl-3-[2-[4-[4-[2-[3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole (PubChem CID 146942040) has the molecular formula C37H50N6O3 and a molecular weight of 626.85 g/mol. Its IUPAC name is 5-methyl-3-[2-[4-[4-[2-[3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[2-[4-[4-[2-[3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole
PubChem CID146942040
Molecular FormulaC37H50N6O3
Molecular Weight626.85 g/mol
Exact Mass626.39
IUPAC Name5-methyl-3-[2-[4-[4-[2-[3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole
SMILESCc1ccc(N2CCN(CCCCc3cc(CCc4ccc(N5CCN(CCOCc6cc(C)on6)CC5)cc4)on3)CC2)cc1
InChIInChI=1S/C37H50N6O3/c1-30-6-11-35(12-7-30)42-21-17-40(18-22-42)16-4-3-5-33-28-37(46-38-33)15-10-32-8-13-36(14-9-32)43-23-19-41(20-24-43)25-26-44-29-34-27-31(2)45-39-34/h6-9,11-14,27-28H,3-5,10,15-26,29H2,1-2H3
InChIKeyAHBDTGCZBFUHDN-UHFFFAOYSA-N
XLogP5.55
TPSA74.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.85
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[2-[4-[4-[2-[3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[2-[4-[4-[2-[3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole (CID 146942040) is 5-methyl-3-[2-[4-[4-[2-[3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[2-[4-[4-[2-[3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[2-[4-[4-[2-[3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole is Cc1ccc(N2CCN(CCCCc3cc(CCc4ccc(N5CCN(CCOCc6cc(C)on6)CC5)cc4)on3)CC2)cc1.
What is the InChIKey of 5-methyl-3-[2-[4-[4-[2-[3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole?
The InChIKey is AHBDTGCZBFUHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N6O3/c1-30-6-11-35(12-7-30)42-21-17-40(18-22-42)16-4-3-5-33-28-37(46-38-33)15-10-32-8-13-36(14-9-32)43-23-19-41(20-24-43)25-26-44-29-34-27-31(2)45-39-34/h6-9,11-14,27-28H,3-5,10,15-26,29H2,1-2H3.
What are the key properties of 5-methyl-3-[2-[4-[4-[2-[3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole?
5-methyl-3-[2-[4-[4-[2-[3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole has a molecular weight of 626.85 g/mol, XLogP of 5.55, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-[4-[4-[2-[3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-1,2-oxazol-5-yl]ethyl]phenyl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole is sourced from PubChem (CID 146942040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).