3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide

C22H28N6O2 — CID 145086021

IUPAC3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide
SMILESCCC1C=CC=CC(C)N1/C=C(\C)CNC(=O)c1nc(C)c(-c2ncco2)nc1N
InChIInChI=1S/C22H28N6O2/c1-5-17-9-7-6-8-15(3)28(17)13-14(2)12-25-21(29)19-20(23)27-18(16(4)26-19)22-24-10-11-30-22/h6-11,13,15,17H,5,12H2,1-4H3,(H2,23,27)(H,25,29)/b14-13+
InChIKeyRNOAHSONQBOFRL-BUHFOSPRSA-N
MW408.51 g/mol
LogP3.25
Rot. Bonds6

About 3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide

3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide (PubChem CID 145086021) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide
PubChem CID145086021
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide
SMILESCCC1C=CC=CC(C)N1/C=C(\C)CNC(=O)c1nc(C)c(-c2ncco2)nc1N
InChIInChI=1S/C22H28N6O2/c1-5-17-9-7-6-8-15(3)28(17)13-14(2)12-25-21(29)19-20(23)27-18(16(4)26-19)22-24-10-11-30-22/h6-11,13,15,17H,5,12H2,1-4H3,(H2,23,27)(H,25,29)/b14-13+
InChIKeyRNOAHSONQBOFRL-BUHFOSPRSA-N
XLogP3.25
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide (CID 145086021) is 3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide is CCC1C=CC=CC(C)N1/C=C(\C)CNC(=O)c1nc(C)c(-c2ncco2)nc1N.
What is the InChIKey of 3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide?
The InChIKey is RNOAHSONQBOFRL-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-5-17-9-7-6-8-15(3)28(17)13-14(2)12-25-21(29)19-20(23)27-18(16(4)26-19)22-24-10-11-30-22/h6-11,13,15,17H,5,12H2,1-4H3,(H2,23,27)(H,25,29)/b14-13+.
What are the key properties of 3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide?
3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(E)-3-(2-ethyl-7-methyl-2,7-dihydroazepin-1-yl)-2-methylprop-2-enyl]-6-methyl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 145086021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).