4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide

C21H20ClN7O2 — CID 70883142

IUPAC4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(N)c(-c3nnc(NC4=CC(Cl)=CCC4)o3)n2)cc1
InChIInChI=1S/C21H20ClN7O2/c1-29(2)20(30)13-8-6-12(7-9-13)16-11-24-18(23)17(26-16)19-27-28-21(31-19)25-15-5-3-4-14(22)10-15/h4,6-11H,3,5H2,1-2H3,(H2,23,24)(H,25,28)
InChIKeyCDIUVACBEWVHEW-UHFFFAOYSA-N
MW437.89 g/mol
LogP3.69
Rot. Bonds5

About 4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide

4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide (PubChem CID 70883142) has the molecular formula C21H20ClN7O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is 4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
PubChem CID70883142
Molecular FormulaC21H20ClN7O2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC Name4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(N)c(-c3nnc(NC4=CC(Cl)=CCC4)o3)n2)cc1
InChIInChI=1S/C21H20ClN7O2/c1-29(2)20(30)13-8-6-12(7-9-13)16-11-24-18(23)17(26-16)19-27-28-21(31-19)25-15-5-3-4-14(22)10-15/h4,6-11H,3,5H2,1-2H3,(H2,23,24)(H,25,28)
InChIKeyCDIUVACBEWVHEW-UHFFFAOYSA-N
XLogP3.69
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide (CID 70883142) is 4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cnc(N)c(-c3nnc(NC4=CC(Cl)=CCC4)o3)n2)cc1.
What is the InChIKey of 4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is CDIUVACBEWVHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O2/c1-29(2)20(30)13-8-6-12(7-9-13)16-11-24-18(23)17(26-16)19-27-28-21(31-19)25-15-5-3-4-14(22)10-15/h4,6-11H,3,5H2,1-2H3,(H2,23,24)(H,25,28).
What are the key properties of 4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 437.89 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-[5-[(3-chlorocyclohexa-1,3-dien-1-yl)amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 70883142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).