4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde

C25H23N7O3 — CID 59471631

IUPAC4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde
SMILESNc1ncc(-c2ccc(C(=O)N3CCCN(C=O)CC3)cc2)nc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C25H23N7O3/c26-22-21(24-30-29-23(35-24)18-5-2-1-3-6-18)28-20(15-27-22)17-7-9-19(10-8-17)25(34)32-12-4-11-31(16-33)13-14-32/h1-3,5-10,15-16H,4,11-14H2,(H2,26,27)
InChIKeyNYSSZKIXIXJMMK-UHFFFAOYSA-N
MW469.51 g/mol
LogP2.75
Rot. Bonds5

About 4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde

4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde (PubChem CID 59471631) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde
PubChem CID59471631
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Name4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde
SMILESNc1ncc(-c2ccc(C(=O)N3CCCN(C=O)CC3)cc2)nc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C25H23N7O3/c26-22-21(24-30-29-23(35-24)18-5-2-1-3-6-18)28-20(15-27-22)17-7-9-19(10-8-17)25(34)32-12-4-11-31(16-33)13-14-32/h1-3,5-10,15-16H,4,11-14H2,(H2,26,27)
InChIKeyNYSSZKIXIXJMMK-UHFFFAOYSA-N
XLogP2.75
TPSA131.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(5-Phenyl-1,3,4-oxadiazol-2-yl)-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
CID 59472018
(S)-2-amino-N-(3-(5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H-imidazol-1-yl)benzyl)propanamide
CID 44574375
5-[5-Amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
CID 54672750
5-[5-Amino-6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one
CID 54674977
4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(difluoromethyl)-N,N-dimethyl-benzamide
CID 59471612
[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 59471680
[4-[5-Amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 59471699
[4-[5-Amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[3-(trifluoromethyl)piperazin-1-yl]methanone
CID 59471711
Benzenecarboximidoyl 3-amino-6-[4-(1,4-diazepane-1-carbonyl)-3-fluorophenyl]pyrazine-2-carboximidate
CID 59471747
5-[4-[3-(Dimethylamino)-1-methyl-propyl]sulfonylphenyl]-3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
CID 59471789
[4-[5-Amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2,6-difluorophenyl]-(1,4-diazepan-1-yl)methanone
CID 59471799
4-[5-amino-6-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
CID 59471830

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde?
The IUPAC name of 4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde (CID 59471631) is 4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde.
What is the SMILES notation for 4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde?
The canonical SMILES for 4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde is Nc1ncc(-c2ccc(C(=O)N3CCCN(C=O)CC3)cc2)nc1-c1nnc(-c2ccccc2)o1.
What is the InChIKey of 4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde?
The InChIKey is NYSSZKIXIXJMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c26-22-21(24-30-29-23(35-24)18-5-2-1-3-6-18)28-20(15-27-22)17-7-9-19(10-8-17)25(34)32-12-4-11-31(16-33)13-14-32/h1-3,5-10,15-16H,4,11-14H2,(H2,26,27).
What are the key properties of 4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde?
4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde has a molecular weight of 469.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzoyl]-1,4-diazepane-1-carbaldehyde is sourced from PubChem (CID 59471631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).