methane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride

C78H104Cl6N12O12 — CID 161162958

IUPACmethane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride
SMILESC.Cl.Cl.Cl.Cl.Cl.Cl.O=c1oc2ccccc2n1CCCCCN1CCN(CCCCCn2c(=O)oc3ccccc32)CC1.O=c1oc2ccccc2n1CCCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1.O=c1oc2ccccc2n1CCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C28H36N4O4.C25H30N4O4.C24H28N4O4.CH4.6ClH/c33-27-31(23-11-3-5-13-25(23)35-27)17-9-1-7-15-29-19-21-30(22-20-29)16-8-2-10-18-32-24-12-4-6-14-26(24)36-28(32)34;30-24-28(20-8-2-4-10-22(20)32-24)13-7-1-6-12-26-14-16-27(17-15-26)18-19-29-21-9-3-5-11-23(21)33-25(29)31;29-23-27(19-7-1-3-9-21(19)31-23)12-6-5-11-25-13-15-26(16-14-25)17-18-28-20-8-2-4-10-22(20)32-24(28)30;;;;;;;/h3-6,11-14H,1-2,7-10,15-22H2;2-5,8-11H,1,6-7,12-19H2;1-4,7-10H,5-6,11-18H2;1H4;6*1H
InChIKeyCOEHZKRARZAEAO-UHFFFAOYSA-N
MW1614.48 g/mol
LogP12.92
Rot. Bonds29

About methane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride

methane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride (PubChem CID 161162958) has the molecular formula C78H104Cl6N12O12 and a molecular weight of 1614.48 g/mol. Its IUPAC name is methane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride.

Molecular Properties

Compound Namemethane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride
PubChem CID161162958
Molecular FormulaC78H104Cl6N12O12
Molecular Weight1614.48 g/mol
Exact Mass1610.60
IUPAC Namemethane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride
SMILESC.Cl.Cl.Cl.Cl.Cl.Cl.O=c1oc2ccccc2n1CCCCCN1CCN(CCCCCn2c(=O)oc3ccccc32)CC1.O=c1oc2ccccc2n1CCCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1.O=c1oc2ccccc2n1CCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C28H36N4O4.C25H30N4O4.C24H28N4O4.CH4.6ClH/c33-27-31(23-11-3-5-13-25(23)35-27)17-9-1-7-15-29-19-21-30(22-20-29)16-8-2-10-18-32-24-12-4-6-14-26(24)36-28(32)34;30-24-28(20-8-2-4-10-22(20)32-24)13-7-1-6-12-26-14-16-27(17-15-26)18-19-29-21-9-3-5-11-23(21)33-25(29)31;29-23-27(19-7-1-3-9-21(19)31-23)12-6-5-11-25-13-15-26(16-14-25)17-18-28-20-8-2-4-10-22(20)32-24(28)30;;;;;;;/h3-6,11-14H,1-2,7-10,15-22H2;2-5,8-11H,1,6-7,12-19H2;1-4,7-10H,5-6,11-18H2;1H4;6*1H
InChIKeyCOEHZKRARZAEAO-UHFFFAOYSA-N
XLogP12.92
TPSA230.28 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.48
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride with MolForge

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Launch Full Analysis

Related Compounds

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one
CID 157722891
3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;vanadium;iodide;hydrochloride
CID 159556844
3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;methane;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide
CID 159564613
Methane;3-[4-[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one;3-[3-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one;3-[6-[4-[6-(2-oxo-1,3-benzoxazol-3-yl)hexyl]piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one;3-[3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one;decahydrochloride
CID 160944140
7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
CID 161164098
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one
CID 161442258
3-[2-(dimethylamino)ethyl]-6-piperazin-1-yl-1,3-benzoxazol-2-one;6-(3,3-dimethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;6-(3,3-dimethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-6-[(3S)-3-methylpiperazin-1-yl]-1,3-benzoxazol-2-one;3-methyl-6-[(3R)-3-methylpiperazin-1-yl]-1,3-benzoxazol-2-one;3-methyl-6-piperazin-1-yl-1,3-benzoxazol-2-one;6-piperazin-1-yl-3H-1,3-benzoxazol-2-one
CID 167660322
3-ethyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;iodide
CID 169428628

Frequently Asked Questions

What is the IUPAC name of methane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride?
The IUPAC name of methane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride (CID 161162958) is methane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride.
What is the SMILES notation for methane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride?
The canonical SMILES for methane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride is C.Cl.Cl.Cl.Cl.Cl.Cl.O=c1oc2ccccc2n1CCCCCN1CCN(CCCCCn2c(=O)oc3ccccc32)CC1.O=c1oc2ccccc2n1CCCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1.O=c1oc2ccccc2n1CCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of methane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride?
The InChIKey is COEHZKRARZAEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4.C25H30N4O4.C24H28N4O4.CH4.6ClH/c33-27-31(23-11-3-5-13-25(23)35-27)17-9-1-7-15-29-19-21-30(22-20-29)16-8-2-10-18-32-24-12-4-6-14-26(24)36-28(32)34;30-24-28(20-8-2-4-10-22(20)32-24)13-7-1-6-12-26-14-16-27(17-15-26)18-19-29-21-9-3-5-11-23(21)33-25(29)31;29-23-27(19-7-1-3-9-21(19)31-23)12-6-5-11-25-13-15-26(16-14-25)17-18-28-20-8-2-4-10-22(20)32-24(28)30;;;;;;;/h3-6,11-14H,1-2,7-10,15-22H2;2-5,8-11H,1,6-7,12-19H2;1-4,7-10H,5-6,11-18H2;1H4;6*1H.
What are the key properties of methane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride?
methane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride has a molecular weight of 1614.48 g/mol, XLogP of 12.92, 29 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-[4-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]butyl]-1,3-benzoxazol-2-one;3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;3-[5-[4-[5-(2-oxo-1,3-benzoxazol-3-yl)pentyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one;hexahydrochloride is sourced from PubChem (CID 161162958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).