3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole

C17H14ClN5O2S — CID 67887433

IUPAC3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole
SMILESCc1c2c(-c3noc(C4CCSC4)n3)ncn2c2ccc(Cl)cc2[n+]1[O-]
InChIInChI=1S/C17H14ClN5O2S/c1-9-15-14(16-20-17(25-21-16)10-4-5-26-7-10)19-8-22(15)12-3-2-11(18)6-13(12)23(9)24/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyWFOUNLRBPHKLHL-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.35
Rot. Bonds2

About 3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole

3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole (PubChem CID 67887433) has the molecular formula C17H14ClN5O2S and a molecular weight of 387.85 g/mol. Its IUPAC name is 3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole
PubChem CID67887433
Molecular FormulaC17H14ClN5O2S
Molecular Weight387.85 g/mol
Exact Mass387.06
IUPAC Name3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole
SMILESCc1c2c(-c3noc(C4CCSC4)n3)ncn2c2ccc(Cl)cc2[n+]1[O-]
InChIInChI=1S/C17H14ClN5O2S/c1-9-15-14(16-20-17(25-21-16)10-4-5-26-7-10)19-8-22(15)12-3-2-11(18)6-13(12)23(9)24/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyWFOUNLRBPHKLHL-UHFFFAOYSA-N
XLogP3.35
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole (CID 67887433) is 3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole is Cc1c2c(-c3noc(C4CCSC4)n3)ncn2c2ccc(Cl)cc2[n+]1[O-].
What is the InChIKey of 3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole?
The InChIKey is WFOUNLRBPHKLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2S/c1-9-15-14(16-20-17(25-21-16)10-4-5-26-7-10)19-8-22(15)12-3-2-11(18)6-13(12)23(9)24/h2-3,6,8,10H,4-5,7H2,1H3.
What are the key properties of 3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole?
3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole has a molecular weight of 387.85 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(thiolan-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 67887433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).