2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate

C52H36Cl2N16O7 — CID 162051599

IUPAC2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1-c1nnc(-c2nc3ccccc3nc2Cl)o1.COC(=O)Nc1ccccc1-c1nnc(-c2nc3ccccc3nc2N)o1.Nc1ccccc1-c1nnc(-c2nc3ccccc3nc2Cl)o1
InChIInChI=1S/C18H12ClN5O3.C18H14N6O3.C16H10ClN5O/c2*1-26-18(25)22-11-7-3-2-6-10(11)16-23-24-17(27-16)14-15(19)21-13-9-5-4-8-12(13)20-14;17-14-13(19-11-7-3-4-8-12(11)20-14)16-22-21-15(23-16)9-5-1-2-6-10(9)18/h2-9H,1H3,(H,22,25);2-9H,1H3,(H2,19,21)(H,22,25);1-8H,18H2
InChIKeyYYPSLZXWGIWSRS-UHFFFAOYSA-N
MW1067.87 g/mol
LogP10.87
Rot. Bonds8

About 2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate

2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate (PubChem CID 162051599) has the molecular formula C52H36Cl2N16O7 and a molecular weight of 1067.87 g/mol. Its IUPAC name is 2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate
PubChem CID162051599
Molecular FormulaC52H36Cl2N16O7
Molecular Weight1067.87 g/mol
Exact Mass1066.23
IUPAC Name2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1-c1nnc(-c2nc3ccccc3nc2Cl)o1.COC(=O)Nc1ccccc1-c1nnc(-c2nc3ccccc3nc2N)o1.Nc1ccccc1-c1nnc(-c2nc3ccccc3nc2Cl)o1
InChIInChI=1S/C18H12ClN5O3.C18H14N6O3.C16H10ClN5O/c2*1-26-18(25)22-11-7-3-2-6-10(11)16-23-24-17(27-16)14-15(19)21-13-9-5-4-8-12(13)20-14;17-14-13(19-11-7-3-4-8-12(11)20-14)16-22-21-15(23-16)9-5-1-2-6-10(9)18/h2-9H,1H3,(H,22,25);2-9H,1H3,(H2,19,21)(H,22,25);1-8H,18H2
InChIKeyYYPSLZXWGIWSRS-UHFFFAOYSA-N
XLogP10.87
TPSA322.80 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.87
LogP ≤ 510.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate with MolForge

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Related Compounds

methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate
CID 44219129
N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 44219286
methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate
CID 58247256
[2-[5-(3-Aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid
CID 90146229
3-amino-N-[(3-fluoro-5-methylphenyl)methyl]quinoxaline-2-carboxamide;N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 123977670
3-[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]quinoxalin-2-amine;1,2-diethyl-3-methylcyclohexane;1,2-dimethylcyclohexa-1,3-diene;tris(1,2-dimethylcyclohexane);bis(3,4-dimethylpentan-2-one);2-(2,4-dimethylpent-1-en-3-yl)cyclohexa-1,3-diene;3-ethyl-1,2-dimethylcyclohexene;3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinoxalin-2-amine;bis(3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]quinoxalin-2-amine);3-(5-phenyl-1,3,4-oxadiazol-2-yl)quinoxalin-2-amine;2,3,4-trimethylpent-1-ene
CID 158471653
3-amino-N-benzylquinoxaline-2-carboxamide;3-(5-phenyl-1,3,4-oxadiazol-2-yl)quinoxalin-2-amine;3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)quinoxalin-2-amine
CID 159054028
N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide;2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 160373095
N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide;2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 160884967

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate?
The IUPAC name of 2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate (CID 162051599) is 2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for 2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate?
The canonical SMILES for 2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate is COC(=O)Nc1ccccc1-c1nnc(-c2nc3ccccc3nc2Cl)o1.COC(=O)Nc1ccccc1-c1nnc(-c2nc3ccccc3nc2N)o1.Nc1ccccc1-c1nnc(-c2nc3ccccc3nc2Cl)o1.
What is the InChIKey of 2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate?
The InChIKey is YYPSLZXWGIWSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O3.C18H14N6O3.C16H10ClN5O/c2*1-26-18(25)22-11-7-3-2-6-10(11)16-23-24-17(27-16)14-15(19)21-13-9-5-4-8-12(13)20-14;17-14-13(19-11-7-3-4-8-12(11)20-14)16-22-21-15(23-16)9-5-1-2-6-10(9)18/h2-9H,1H3,(H,22,25);2-9H,1H3,(H2,19,21)(H,22,25);1-8H,18H2.
What are the key properties of 2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate?
2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate has a molecular weight of 1067.87 g/mol, XLogP of 10.87, 8 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]aniline;methyl N-[2-[5-(3-aminoquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate;methyl N-[2-[5-(3-chloroquinoxalin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 162051599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).